Crystallography Open Database

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7161004 CIFC14 H22 N4 OP 21 21 215.993; 15.3371; 16.5036
90; 90; 90
1516.93Szymańska, Julia; Palusiak, Marcin; Rybarczyk-Pirek, Agnieszka; Wiosna-Sałyga, Gabriela; Rachwalski, Michał; Pieczonka, Adam Marek
Regio- and Stereoselective Ring-Opening of Aziridines: A Click Chemistry Approach to Chiral Amino Alcohols and Triazole-Modified Compounds
Organic & Biomolecular Chemistry, 2025
7161005 CIFC13 H20 N4 OP 21 21 216.7627; 12.3209; 17.7941
90; 90; 90
1482.65Szymańska, Julia; Palusiak, Marcin; Rybarczyk-Pirek, Agnieszka; Wiosna-Sałyga, Gabriela; Rachwalski, Michał; Pieczonka, Adam Marek
Regio- and Stereoselective Ring-Opening of Aziridines: A Click Chemistry Approach to Chiral Amino Alcohols and Triazole-Modified Compounds
Organic & Biomolecular Chemistry, 2025
7161006 CIFC13 H19 N OP 21 21 218.499; 10.5035; 13.595
90; 90; 90
1213.62Szymańska, Julia; Palusiak, Marcin; Rybarczyk-Pirek, Agnieszka; Wiosna-Sałyga, Gabriela; Rachwalski, Michał; Pieczonka, Adam Marek
Regio- and Stereoselective Ring-Opening of Aziridines: A Click Chemistry Approach to Chiral Amino Alcohols and Triazole-Modified Compounds
Organic & Biomolecular Chemistry, 2025
7161007 CIFC21 H26 N4 OP 21 21 215.6071; 14.1175; 24.5345
90; 90; 90
1942.11Szymańska, Julia; Palusiak, Marcin; Rybarczyk-Pirek, Agnieszka; Wiosna-Sałyga, Gabriela; Rachwalski, Michał; Pieczonka, Adam Marek
Regio- and Stereoselective Ring-Opening of Aziridines: A Click Chemistry Approach to Chiral Amino Alcohols and Triazole-Modified Compounds
Organic & Biomolecular Chemistry, 2025
7161008 CIFC24 H24 N4 OP 1 21 112.7923; 5.6956; 15.1879
90; 109.498; 90
1043.13Szymańska, Julia; Palusiak, Marcin; Rybarczyk-Pirek, Agnieszka; Wiosna-Sałyga, Gabriela; Rachwalski, Michał; Pieczonka, Adam Marek
Regio- and Stereoselective Ring-Opening of Aziridines: A Click Chemistry Approach to Chiral Amino Alcohols and Triazole-Modified Compounds
Organic & Biomolecular Chemistry, 2025
7161009 CIFC16 H17 N OP 21 21 215.76272; 12.83; 17.7996
90; 90; 90
1316.03Szymańska, Julia; Palusiak, Marcin; Rybarczyk-Pirek, Agnieszka; Wiosna-Sałyga, Gabriela; Rachwalski, Michał; Pieczonka, Adam Marek
Regio- and Stereoselective Ring-Opening of Aziridines: A Click Chemistry Approach to Chiral Amino Alcohols and Triazole-Modified Compounds
Organic & Biomolecular Chemistry, 2025
7161010 CIFC22 H25 F3 N4 OP 1 21 115.3455; 5.6711; 25.6255
90; 99.668; 90
2198.41Szymańska, Julia; Palusiak, Marcin; Rybarczyk-Pirek, Agnieszka; Wiosna-Sałyga, Gabriela; Rachwalski, Michał; Pieczonka, Adam Marek
Regio- and Stereoselective Ring-Opening of Aziridines: A Click Chemistry Approach to Chiral Amino Alcohols and Triazole-Modified Compounds
Organic & Biomolecular Chemistry, 2025
7161011 CIFC16 H18 N4 OP 21 21 215.45; 8.0974; 34.145
90; 90; 90
1506.85Szymańska, Julia; Palusiak, Marcin; Rybarczyk-Pirek, Agnieszka; Wiosna-Sałyga, Gabriela; Rachwalski, Michał; Pieczonka, Adam Marek
Regio- and Stereoselective Ring-Opening of Aziridines: A Click Chemistry Approach to Chiral Amino Alcohols and Triazole-Modified Compounds
Organic & Biomolecular Chemistry, 2025
7161012 CIFC19 H17 N O3P -16.1263; 10.18; 12.5965
92.875; 98.3576; 90.9987
776.03Azimi, Rayhaneh; Amiri, Kamran; Hosseini, S. Sina; Stranger, Rob; Ariafard, Alireza; Rominger, Frank; Bijanzadeh, Hamid Reza; Balalaie, Saeed
Synthesis of oxaprozin analogs from 2H-azirines and cyclic anhydrides
Organic & Biomolecular Chemistry, 2025
7161013 CIFC15 H19 N O2P 1 21/c 121.1835; 4.85638; 13.24574
90; 103.071; 90
1327.35Silver, Raju; Kelley, Steven Paul; Sathyamoorthi, Shyam
Adapting Bower's Intramolecular Aziridination Reaction Allows for a Metal-Free Synthesis of N-H Aziridines
Organic & Biomolecular Chemistry, 2025
7161014 CIFC23 H17 F4 NP -19.9386; 11.3326; 18.1315
74.496; 87.854; 65.355
1782.19Yang, Shizhou; Wang, Mingliang; Jiang, Hong; Wang, Rui; Xing, Yurou; Luo, Shuang; Ding, Qinlin
Substrate-Controlled Divergent Synthesis of Substituted Carbazoles through Cascade Reaction of 2-Alkenylndoles with α,β-Unsaturated Ketones
Organic & Biomolecular Chemistry, 2025
7161015 CIFC26 H25 F3 NP -19.0837; 10.11921; 12.4621
72.752; 75.888; 86.8218
1060.81Yang, Shizhou; Wang, Mingliang; Jiang, Hong; Wang, Rui; Xing, Yurou; Luo, Shuang; Ding, Qinlin
Substrate-Controlled Divergent Synthesis of Substituted Carbazoles through Cascade Reaction of 2-Alkenylndoles with α,β-Unsaturated Ketones
Organic & Biomolecular Chemistry, 2025
7161016 CIFC27 H21 F3 O4P -18.4931; 11.6134; 13.1704
70.512; 83.813; 69.334
1145.75Thirupathi, Barla; Mishra, Gitanjali; Indu, Potnuru; Muduli, Gitanjali
Ynones as Versatile Electrophiles for the Divergent Synthesis of 4H-Chromenes and 1,4-Dihydroquinolines
Organic & Biomolecular Chemistry, 2025
7161017 CIFC33 H29 N O5 SP 1 21/c 111.361; 11.211; 22.472
90; 92.37; 90
2859.8Thirupathi, Barla; Mishra, Gitanjali; Indu, Potnuru; Muduli, Gitanjali
Ynones as Versatile Electrophiles for the Divergent Synthesis of 4H-Chromenes and 1,4-Dihydroquinolines
Organic & Biomolecular Chemistry, 2025
7161018 CIFC27 H30 Cl N O2 SP 1 21/n 15.5758; 20.3604; 22.2066
90; 94.007; 90
2514.9Lv, Qing-Long; Fan, Yue; Qi, Yuanbing; Lu, Yuzhe; Xue, Yinjiang; Shi, Ao-Tong; Xia, Hongqiang; Li, Dianjun
Base-promoted cascade haloamination/β-elimination of alkenyl thianthrenium salts: access to (<i>Z</i>)-β-chloroenamines.
Organic & biomolecular chemistry, 2026
7161019 CIFC27 H25 N O2 SP 1 21/n 19.3321; 13.1747; 17.9409
90; 92.91; 90
2202.95Wang, Yijie; Li, Yu; Zhang, Lisha; Chang, Junbiao; Wang, Xiao-Na
Metal-free quinoline synthesis <i>via</i> Brønsted acid-promoted cyclization of ene-ynamides.
Organic & biomolecular chemistry, 2026, 24, 899-904
7161020 CIFC32 H26 Cl6 N4 O2P 21 21 2111.5859; 16.1437; 17.9952
90; 90; 90
3365.81Zhao, Shi-Na; Song, Hui-Qiao; Hu, Yi; Gao, Fen; He, Yonghui; Zhao, Xiao-Jing
Catalytic asymmetric 1,6-type Friedel-Crafts (hetero)arylations of δ-cyano substituted <i>para</i>-quinone methides with 5-aminopyrazoles.
Organic & biomolecular chemistry, 2026, 24, 805-810
7161021 CIFC21 H21 N3 O5C 1 2/c 19.3689; 20.2488; 19.9947
90; 90.219; 90
3793.1Kumar, Saurabh; Pathak, Amit Kumar; Newar, Uma Devi; Nayak, Abhimanyu; Bora, Monjuri; Sarmah, Hrishikesh; Ghosh, Subrata; Maurya, Ram Awatar
C(3)-H alkenylation of quinoxalin-2(1<i>H</i>)-ones with Hantzsch esters and <i>in silico</i> studies.
Organic & biomolecular chemistry, 2026, 24, 921-933
7161022 CIFC15 H15 N3 O3I 1 2/a 115.382; 20.5919; 17.87192
90; 98.5017; 90
5598.63Aizezi, Bumairemu; Yusan, Bulunuer; Sun, Pinchang; Wusiman, Abudureheman
Iron-catalyzed oxidative cleavage of C-N bonds of tertiary amines: syntheses of unsymmetrical ureas from isocyanates.
Organic & biomolecular chemistry, 2026, 24, 905-910
7161023 CIFC46 H36 N2 O4P -111.4985; 12.1145; 13.9074
71.901; 73.62; 87.248
1765.02Zhang, Yajuan; Chai, Fuxiang; Hu, Qiong; Chang, Meng; Qiang, Ruihua; Hu, Yimin
Three-component tandem benzyl-C(sp<sup>3</sup>)-H functionalization <i>via</i> thermally generated arynes with phenazine.
Organic & biomolecular chemistry, 2026, 24, 1231-1236
7161024 CIFC50 H44 N2 O4P -112.7014; 12.8424; 14.1011
106.295; 108.766; 92.511
2067.5Zhang, Yajuan; Chai, Fuxiang; Hu, Qiong; Chang, Meng; Qiang, Ruihua; Hu, Yimin
Three-component tandem benzyl-C(sp<sup>3</sup>)-H functionalization <i>via</i> thermally generated arynes with phenazine.
Organic & biomolecular chemistry, 2026, 24, 1231-1236
7161025 CIFC75 H66 N2 O9P -115.3348; 15.7859; 16.1062
61.643; 82.789; 74.741
3310.1Zhang, Yajuan; Chai, Fuxiang; Hu, Qiong; Chang, Meng; Qiang, Ruihua; Hu, Yimin
Three-component tandem benzyl-C(sp<sup>3</sup>)-H functionalization <i>via</i> thermally generated arynes with phenazine.
Organic & biomolecular chemistry, 2026, 24, 1231-1236
7161026 CIFC55 H43 F2 N2 O4P -111.8312; 13.2147; 15.2145
76.822; 73.368; 73.606
2158.32Zhang, Yajuan; Chai, Fuxiang; Hu, Qiong; Chang, Meng; Qiang, Ruihua; Hu, Yimin
Three-component tandem benzyl-C(sp<sup>3</sup>)-H functionalization <i>via</i> thermally generated arynes with phenazine.
Organic & biomolecular chemistry, 2026, 24, 1231-1236
7161027 CIFC46 H35 Cl N2 O4P -110.348; 13.4185; 15.4355
112.66; 105.061; 98.329
1836.32Zhang, Yajuan; Chai, Fuxiang; Hu, Qiong; Chang, Meng; Qiang, Ruihua; Hu, Yimin
Three-component tandem benzyl-C(sp<sup>3</sup>)-H functionalization <i>via</i> thermally generated arynes with phenazine.
Organic & biomolecular chemistry, 2026, 24, 1231-1236
7161028 CIFC102 H92 N4 O8P -112.2666; 12.896; 27.5494
83.939; 88.414; 74.448
4175.01Zhang, Yajuan; Chai, Fuxiang; Hu, Qiong; Chang, Meng; Qiang, Ruihua; Hu, Yimin
Three-component tandem benzyl-C(sp<sup>3</sup>)-H functionalization <i>via</i> thermally generated arynes with phenazine.
Organic & biomolecular chemistry, 2026, 24, 1231-1236
7161029 CIFC44 H38 N2 O5P -18.6001; 10.2098; 21.2354
97.638; 98.178; 92.959
1824.5Zhang, Yajuan; Chai, Fuxiang; Hu, Qiong; Chang, Meng; Qiang, Ruihua; Hu, Yimin
Three-component tandem benzyl-C(sp<sup>3</sup>)-H functionalization <i>via</i> thermally generated arynes with phenazine.
Organic & biomolecular chemistry, 2026, 24, 1231-1236
7161030 CIFC104 H96 N4 O8P -112.451; 13.08; 27.5697
84.772; 88.01; 73.962
4297.05Zhang, Yajuan; Chai, Fuxiang; Hu, Qiong; Chang, Meng; Qiang, Ruihua; Hu, Yimin
Three-component tandem benzyl-C(sp<sup>3</sup>)-H functionalization <i>via</i> thermally generated arynes with phenazine.
Organic & biomolecular chemistry, 2026, 24, 1231-1236
7161031 CIFC49 H41 N2 O4P c c n12.6572; 20.628; 29.589
90; 90; 90
7725.5Zhang, Yajuan; Chai, Fuxiang; Hu, Qiong; Chang, Meng; Qiang, Ruihua; Hu, Yimin
Three-component tandem benzyl-C(sp<sup>3</sup>)-H functionalization <i>via</i> thermally generated arynes with phenazine.
Organic & biomolecular chemistry, 2026, 24, 1231-1236
7161032 CIFC92 H64 Cl4 F10 N6 O2P -112.13; 13.625; 16.09
69.226; 86.778; 82.048
2462Tripathi, Neha; Ravikanth, Mangalampalli
Impact of phenothiazine-to-phenoxazine replacement in hexaphyrin frameworks on structural, spectroscopic, and redox properties.
Organic & biomolecular chemistry, 2026, 24, 697-707
7161033 CIFC28 H42 N6 O2C 1 c 122.405; 6.2059; 20.163
90; 107.087; 90
2679.8Mishra, Soumya; Giri, Monalisa; Mishra, Vipin Kumar; Guchhait, Tapas
New core-expanded calix[4]pyrroles and N-donor-extended dipyrromethanes: syntheses, anion binding and conformational studies.
Organic & biomolecular chemistry, 2026, 24, 708-719
7161034 CIFC42 H50 N6 O4P 1 21/c 113.2618; 14.0663; 10.55
90; 109.023; 90
1860.56Mishra, Soumya; Giri, Monalisa; Mishra, Vipin Kumar; Guchhait, Tapas
New core-expanded calix[4]pyrroles and N-donor-extended dipyrromethanes: syntheses, anion binding and conformational studies.
Organic & biomolecular chemistry, 2026, 24, 708-719
7161035 CIFC38 H42 N8 O5P c c a30.3406; 10.6824; 21.556
90; 90; 90
6986.5Mishra, Soumya; Giri, Monalisa; Mishra, Vipin Kumar; Guchhait, Tapas
New core-expanded calix[4]pyrroles and N-donor-extended dipyrromethanes: syntheses, anion binding and conformational studies.
Organic & biomolecular chemistry, 2026, 24, 708-719
7161036 CIFC38 H44 F6 N6 SiC 1 2/c 127.435; 11.819; 23.602
90; 92.612; 90
7645Mishra, Soumya; Giri, Monalisa; Mishra, Vipin Kumar; Guchhait, Tapas
New core-expanded calix[4]pyrroles and N-donor-extended dipyrromethanes: syntheses, anion binding and conformational studies.
Organic & biomolecular chemistry, 2026, 24, 708-719
7161037 CIFC17 H14 O SP 1 21/n 19.7029; 9.0406; 16.0497
90; 102.413; 90
1374.97Iwanami, Yuto; Tsubouchi, Akira; Noguchi, Keiichi; Saito, Akio
TfOH-catalyzed cyclization/rearrangement of alkynyl aryl sulfoxides for metal-free synthesis of six- to nine-membered sulfur-containing heterocycles.
Organic & biomolecular chemistry, 2026, 24, 630-635
7161038 CIFC22 H19 N O2 S2P 1 21/c 118.4398; 8.1065; 12.0981
90; 92.595; 90
1806.6Khmelevskaya, Ekaterina A.; Danilkina, Natalia A.; Silonov, Sergey A.; Tretyakov, Evgeny V.; Khlebnikov, Alexander F.; Melnikov, Vladimir E.; Nikitina, Anastasiia V.; Rumyantsev, Andrey M.; Kryukova, Mariya A.; Balova, Irina A.
Synthesis and biological study of benzothiophene-fused azaenediyne hybrids as potential anticancer agents.
Organic & biomolecular chemistry, 2026, 24, 617-629
7161039 CIFC31 H29 N3 O5 S2P 1 21/c 115.9606; 10.2207; 18.468
90; 93.322; 90
3007.6Pan, Xinyu; Abdulla, Yusuf; Bao, Ming; Xu, Xinfang
Gold-catalyzed amination of <i>in situ</i> formed alkyl gold species with <i>p</i>-quinonediimines as a N source.
Organic & biomolecular chemistry, 2026, 24, 670-674
7161040 CIFC28 H36 N4 O6P -17.0284; 11.127; 16.994
88.08; 84.49; 90.002
1322.1Yamaguchi, Ayumi; Katayama, Nobuki; Tabaru, Kazuki; Fujihara, Tetsuaki; Obora, Yasushi
Synthesis of morpholine derivatives from 1,3-dienes and <i>N</i>-arylaminoalcohols by palladium-catalyzed sequential C-N and C-O bond formation.
Organic & biomolecular chemistry, 2026, 24, 592-596
7161041 CIFC20 H33 N O5C 1 2 116.744; 5.1551; 25.863
90; 95.926; 90
2220.5Kim, Jiyool; Kang, Jueun; Han, Yongseong; Sim, Jinchan; Park, Young-Tae; Kim, Young-Joo; Kwon, Jaeyoung; Cho, Ja Young; Kim, Taejung
Synthesis-enabled conformational assignment of natural <i>N</i>-acyl L-phenylalanine derivatives from freshwater sponge-associated <i>Micromonospora</i> sp. MS-62.
Organic & biomolecular chemistry, 2026, 24, 597-600
7161042 CIFC16 H10 Cl N O4P 1 21/c 111.3234; 15.735; 7.5713
90; 98.695; 90
1333.5Rudik, Daniil I.; Smirnov, Alexander Yu; Bogdanova, Yulia A.; Mikhaylov, Andrey A.; Romanenko, Alexander R.; Korlyukov, Alexander A.; Nikolaev, Maxim; Baranov, Mikhail S.; Ivanov, Dmitrii S.
A photochemical HAT approach to synthesize <i>N</i>-substituted benzoxazin-4-ones and their activity as AMPA receptor modulators.
Organic & biomolecular chemistry, 2026, 24, 651-658
7161043 CIFC17 H10 F3 N O4P 1 21/c 18.1934; 7.7898; 23.076
90; 96.82; 90
1462.4Rudik, Daniil I.; Smirnov, Alexander Yu; Bogdanova, Yulia A.; Mikhaylov, Andrey A.; Romanenko, Alexander R.; Korlyukov, Alexander A.; Nikolaev, Maxim; Baranov, Mikhail S.; Ivanov, Dmitrii S.
A photochemical HAT approach to synthesize <i>N</i>-substituted benzoxazin-4-ones and their activity as AMPA receptor modulators.
Organic & biomolecular chemistry, 2026, 24, 651-658
7161044 CIFC23 H20 B Cl N2 O2P -18.7343; 9.8964; 13.1346
111.079; 94.791; 102.413
1018.36Schepper, Jonas; Orthaber, Andreas; Pammer, Frank
Dynamic N–>B Coordination and Anion-selective Turn-On Fluorescence in Oxadiazole-functionalized Organoboranes
Organic & Biomolecular Chemistry, 2025
7161045 CIFC38 H35 B N2 OP 1 21/c 113.5714; 10.65747; 21.9263
90; 104.856; 90
3065.34Schepper, Jonas; Orthaber, Andreas; Pammer, Frank
Dynamic N–>B Coordination and Anion-selective Turn-On Fluorescence in Oxadiazole-functionalized Organoboranes
Organic & Biomolecular Chemistry, 2025
7161046 CIFC32 H30 B Cl N2 OP -19.9216; 11.06; 13.9944
102.348; 104.003; 110.321
1320.28Schepper, Jonas; Orthaber, Andreas; Pammer, Frank
Dynamic N–>B Coordination and Anion-selective Turn-On Fluorescence in Oxadiazole-functionalized Organoboranes
Organic & Biomolecular Chemistry, 2025
7161047 CIFC33 H33 B N2 OP -19.7571; 11.17; 14.0701
99.257; 101.748; 108.129
1384.76Schepper, Jonas; Orthaber, Andreas; Pammer, Frank
Dynamic N–>B Coordination and Anion-selective Turn-On Fluorescence in Oxadiazole-functionalized Organoboranes
Organic & Biomolecular Chemistry, 2025
7161048 CIFC33 H33 B N2 O2P n a 218.7084; 32.0567; 10.0958
90; 90; 90
2818.37Schepper, Jonas; Orthaber, Andreas; Pammer, Frank
Dynamic N–>B Coordination and Anion-selective Turn-On Fluorescence in Oxadiazole-functionalized Organoboranes
Organic & Biomolecular Chemistry, 2025
7161049 CIFC24 H22 N2 O5 SP 21 21 217.6307; 15.0624; 18.5993
90; 90; 90
2137.74Martin , Aoife; Kennedy, Lisa; Solanki, Ishita; Fleming , Patricia; Bruno-Colmenarez, Julia; Evans, Paul; Haarr, Marianne Bore; O'Reilly, Elaine
Transaminase-Triggered Synthesis of 2,5-Disubstituted Pyrrolidines
Organic & Biomolecular Chemistry, 2025
7200926 CIFC6 H5 B F3 N O2P 1 21/c 17.7372; 7.0418; 13.8744
90; 95.18; 90
752.84Clapham, Kate M.; Batsanov, Andrei S.; Bryce, Martin R.; Tarbit, Brian
Trifluoromethyl-substituted pyridyl- and pyrazolylboronic acids and esters: synthesis and Suzuki–Miyaura cross-coupling reactions
Organic & Biomolecular Chemistry, 2009, 7, 2155-2161
7200927 CIFC17 H20 B F3 N2 O3P 1 21/c 112.1172; 16.9563; 9.5326
90; 113.12; 90
1801.3Clapham, Kate M.; Batsanov, Andrei S.; Bryce, Martin R.; Tarbit, Brian
Trifluoromethyl-substituted pyridyl- and pyrazolylboronic acids and esters: synthesis and Suzuki–Miyaura cross-coupling reactions
Organic & Biomolecular Chemistry, 2009, 7, 2155-2161
7200928 CIFC15 H10 F3 N5 O2P -15.8768; 8.4512; 15.156
83.57; 82.56; 85.02
739.71Clapham, Kate M.; Batsanov, Andrei S.; Bryce, Martin R.; Tarbit, Brian
Trifluoromethyl-substituted pyridyl- and pyrazolylboronic acids and esters: synthesis and Suzuki–Miyaura cross-coupling reactions
Organic & Biomolecular Chemistry, 2009, 7, 2155-2161
7200929 CIFC21 H15 F3 N4 OP 1 21/c 18.3449; 17.3757; 12.7303
90; 94.65; 90
1839.8Clapham, Kate M.; Batsanov, Andrei S.; Bryce, Martin R.; Tarbit, Brian
Trifluoromethyl-substituted pyridyl- and pyrazolylboronic acids and esters: synthesis and Suzuki–Miyaura cross-coupling reactions
Organic & Biomolecular Chemistry, 2009, 7, 2155-2161
7200930 CIFC6 H4 B Cl F3 N O2C 1 2/c 124.08; 7.8042; 9.3848
90; 96.42; 90
1752.6Clapham, Kate M.; Batsanov, Andrei S.; Bryce, Martin R.; Tarbit, Brian
Trifluoromethyl-substituted pyridyl- and pyrazolylboronic acids and esters: synthesis and Suzuki–Miyaura cross-coupling reactions
Organic & Biomolecular Chemistry, 2009, 7, 2155-2161

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