Crystallography Open Database

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7159872 CIFC32 H34 N4 S2P -111.0557; 11.7243; 13.4222
99.778; 108.497; 113.542
1421.9Shaikh, Aijaz; Sahoo, Satyajit; Marder, Seth R.; Barlow, Stephen; Mohapatra, Swagat K.
Reductive dimerization of benzothiazolium salts.
Organic & biomolecular chemistry, 2024, 22, 2115-2123
7159873 CIFC30 H28 N2 O2 S2P 1 21/c 18.3117; 40.3059; 15.5696
90; 90.987; 90
5215.2Shaikh, Aijaz; Sahoo, Satyajit; Marder, Seth R.; Barlow, Stephen; Mohapatra, Swagat K.
Reductive dimerization of benzothiazolium salts.
Organic & biomolecular chemistry, 2024, 22, 2115-2123
7159874 CIFC28 H24 N2 S2P 1 21/n 114.936; 7.915; 20.365
90; 109.947; 90
2263.1Shaikh, Aijaz; Sahoo, Satyajit; Marder, Seth R.; Barlow, Stephen; Mohapatra, Swagat K.
Reductive dimerization of benzothiazolium salts.
Organic & biomolecular chemistry, 2024, 22, 2115-2123
7159875 CIFC30 H28 N2 O2 S2P n a 2116.7536; 20.1967; 7.9477
90; 90; 90
2689.2Shaikh, Aijaz; Sahoo, Satyajit; Marder, Seth R.; Barlow, Stephen; Mohapatra, Swagat K.
Reductive dimerization of benzothiazolium salts.
Organic & biomolecular chemistry, 2024, 22, 2115-2123
7159876 CIFC28 H24 N2 O2 S2C 1 2/c 126.1309; 7.8519; 12.858
90; 112.938; 90
2429.6Shaikh, Aijaz; Sahoo, Satyajit; Marder, Seth R.; Barlow, Stephen; Mohapatra, Swagat K.
Reductive dimerization of benzothiazolium salts.
Organic & biomolecular chemistry, 2024, 22, 2115-2123
7159877 CIFC28 H36 N2 O2 S2C 1 2/c 123.932; 9.723; 12.611
90; 113.816; 90
2684.6Shaikh, Aijaz; Sahoo, Satyajit; Marder, Seth R.; Barlow, Stephen; Mohapatra, Swagat K.
Reductive dimerization of benzothiazolium salts.
Organic & biomolecular chemistry, 2024, 22, 2115-2123
7159878 CIFC30 H28 N2 S2P -112.016; 14.397; 15.879
72.225; 77.082; 88.777
2546.4Shaikh, Aijaz; Sahoo, Satyajit; Marder, Seth R.; Barlow, Stephen; Mohapatra, Swagat K.
Reductive dimerization of benzothiazolium salts.
Organic & biomolecular chemistry, 2024, 22, 2115-2123
7159879 CIFC17 H10 O2P 1 21/n 17.1212; 12.502; 12.8247
90; 95.551; 90
1136.42Manikandan, Balasubramaniyam; Thamotharan, Subbiah; Blacque, Olivier; Selva Ganesan, Subramaniapillai
Deconstructive annulation mediated one-pot synthesis of xanthene derivatives.
Organic & biomolecular chemistry, 2024, 22, 3279-3286
7159880 CIFC26 H24 O3P 1 21/n 110.0374; 12.7461; 15.5693
90; 93.567; 90
1988.04Manikandan, Balasubramaniyam; Thamotharan, Subbiah; Blacque, Olivier; Selva Ganesan, Subramaniapillai
Deconstructive annulation mediated one-pot synthesis of xanthene derivatives.
Organic & biomolecular chemistry, 2024, 22, 3279-3286
7159881 CIFC17 H13 N O2 SP 1 21/c 114.0054; 13.9608; 7.3675
90; 97.698; 90
1427.6Sheela, Kalleshappa; Santhosh, Chikkappaiahnayaka; Singh, Krishna Ravi; Sharath, Kalleshappa; Sadashiva, Maralinganadoddi P.
An efficient synthesis of mono-, di-, and tri-substituted 1,3-thiazoles employing functionalized thioamides as thiocarbonyl precursors.
Organic & biomolecular chemistry, 2024, 22, 3490-3501
7159882 CIFC49 H29 B Br2 Cl3 N O6P 1 21/c 112.3903; 32.0048; 10.893
90; 103.329; 90
4203.25Tsutsui, Yuya; Yanaka, Issei; Takeda, Kazuhiro; Kondo, Masaru; Takizawa, Shinobu; Kojima, Ryosuke; Konishi, Akihito; Yasuda, Makoto
Selective Recognition between Aromatics and Aliphatics by Cage-Shaped Borates Supported by Machine Learning Approach
Organic & Biomolecular Chemistry, 2024
7159883 CIFC61 H38 B Cl2 N O6P -114.3033; 16.7148; 20.3372
87.393; 77.102; 80.178
4669.87Tsutsui, Yuya; Yanaka, Issei; Takeda, Kazuhiro; Kondo, Masaru; Takizawa, Shinobu; Kojima, Ryosuke; Konishi, Akihito; Yasuda, Makoto
Selective Recognition between Aromatics and Aliphatics by Cage-Shaped Borates Supported by Machine Learning Approach
Organic & Biomolecular Chemistry, 2024
7159884 CIFC19 H16 N2 O3 SP 1 21/c 111.45; 8.899; 17.03
90; 101.8; 90
1699Wu, Yinsong; Shi, Guanghao; Liu, Yanan; Kong, Yangzilin; Wu, Mengdi; Wang, Demao; Wu, Xiaobing; Shang, Yongjia; He, Xinwei
A rhodium-catalyzed cascade C-H activation/annulation strategy for the expeditious assembly of pyrrolidinedione-fused 1,2-benzothiazines.
Organic & biomolecular chemistry, 2024, 22, 3523-3532
7159885 CIFC13 H12 O2 SP 1 21/c 113.0408; 7.8341; 11.5786
90; 95.948; 90
1176.54Zhang, Yixin; Yang, Zhu; Yang, Hongjun; Li, Xuefeng; Yang, Lu
Generation of sulfones utilizing β-sulfinyl esters as masked aryl sulfinates under redox-neutral conditions.
Organic & biomolecular chemistry, 2024, 22, 3381-3385
7159886 CIFC23 H24 N4 O3P 21 21 218.99824; 13.13119; 17.7977
90; 90; 90
2102.93Gao, Siyu; Sun, Xiang; Peng, Sijie; Zha, Zhenggen; Sun, Qi; Wang, Zhiyong
A copper-catalyzed asymmetric Friedel-Crafts hydroxyalkylation of pyrazole-4,5-diones with 5-aminoisoxazoles.
Organic & biomolecular chemistry, 2024, 22, 3391-3395
7159887 CIFC21 H19 O2 PC 1 2/c 124.242; 8.394; 17.127
90; 99.39; 90
3438Ma, Jiangkai; Wang, Lianjie; Qiao, Anjiang; Li, Zhongxian; Zhao, Fengqian; Wu, Junliang
Synthesis of Alkenylphosphine Oxides via Tf2O Promoted Addition-Elimination of Ketones and Secondary Phosphine Oxides
Organic & Biomolecular Chemistry, 2024
7159888 CIFC15 H10 Cl N OP 1 21/c 17.3799; 13.7636; 11.7474
90; 91.648; 90
1192.74Lukoyanov, Alexander A.; Aksenova, Svetlana; Tabolin, Andrey; Sukhorukov, Alexey Yu.
3-Halo-5,6-dihydro-4H-1,2-oxazine N-oxides as synthetic equivalents of unsaturated nitrile oxides in the [3+2]-cycloaddition with arynes. Synthesis of substituted 3-vinyl-1,2-benzisoxazoles
Organic & Biomolecular Chemistry, 2024
7159889 CIFC19 H18 Br N O3P 1 21/c 18.15719; 16.7171; 12.13404
90; 92.339; 90
1653.27Lukoyanov, Alexander A.; Aksenova, Svetlana; Tabolin, Andrey; Sukhorukov, Alexey Yu.
3-Halo-5,6-dihydro-4H-1,2-oxazine N-oxides as synthetic equivalents of unsaturated nitrile oxides in the [3+2]-cycloaddition with arynes. Synthesis of substituted 3-vinyl-1,2-benzisoxazoles
Organic & Biomolecular Chemistry, 2024
7159890 CIFC15 H24 O2P 21 21 216.0794; 13.0587; 17.7262
90; 90; 90
1407.27Nanda, Samik; Barik, Rasmita
Asymmetric total synthesis of humulane sesquiterpenoids alashanoids B, C, E, F and 2,9-humuladien-6-ol-8-one
Organic & Biomolecular Chemistry, 2024
7159891 CIFC16 H26 O3P 1 21 19.7763; 14.2275; 12.0706
90; 107.436; 90
1601.8Nanda, Samik; Barik, Rasmita
Asymmetric total synthesis of humulane sesquiterpenoids alashanoids B, C, E, F and 2,9-humuladien-6-ol-8-one
Organic & Biomolecular Chemistry, 2024
7159892 CIFC34 H29 Cl N2 OP 1 21/c 113.672; 11.8313; 17.7342
90; 103.345; 90
2791.2Keerthana, Pari; Nawaz Khan, Fazlur-Rahman
Copper catalyzed dehydrogenative cyclization, alkenylation towards dihydroquinolinones
Organic & Biomolecular Chemistry, 2024
7159893 CIFC5 H6.18 N3 O2.59P 1 21/c 13.62939; 17.4327; 10.06875
90; 99.9049; 90
627.555Gerasimova, Tatiana; Zagidullin, Almaz; Nikolaeva, Anastasiya; Fayzullin, Robert R.; Saitova, Alya; Miluykov, Vasily; Grimme, Stefan; Katsyuba, Sergey
Structural flexibility of favipiravir and its structural analogues in solutions: experimental and computational insight
Organic & Biomolecular Chemistry, 2024
7159894 CIFC7 H8 N4 O4P 1 21 111.6092; 15.2706; 15.2983
90; 102.064; 90
2652.2Gerasimova, Tatiana; Zagidullin, Almaz; Nikolaeva, Anastasiya; Fayzullin, Robert R.; Saitova, Alya; Miluykov, Vasily; Grimme, Stefan; Katsyuba, Sergey
Structural flexibility of favipiravir and its structural analogues in solutions: experimental and computational insight
Organic & Biomolecular Chemistry, 2024
7159895 CIFC8 H10 K N5 O5P -18.1404; 8.4811; 9.2843
86.9918; 85.9992; 68.7003
595.49Gerasimova, Tatiana; Zagidullin, Almaz; Nikolaeva, Anastasiya; Fayzullin, Robert R.; Saitova, Alya; Miluykov, Vasily; Grimme, Stefan; Katsyuba, Sergey
Structural flexibility of favipiravir and its structural analogues in solutions: experimental and computational insight
Organic & Biomolecular Chemistry, 2024
7159896 CIFC31 H26 N2P 1 21/n 113.2329; 9.328; 19.219
90; 102.019; 90
2320.3Yaragorla, Srinivasarao; Khan, Tabassum; Chakraborty, Sayonika
Cu(OTf)2/HFIP Catalyzed Regioselective Cycloisomerization of Indole-C3-functionalized Alkynols to Carbazoles
Organic & Biomolecular Chemistry, 2024
7159897 CIFC37 H27 NP -19.6614; 12.3016; 12.4047
66.465; 77.764; 82.339
1319Yaragorla, Srinivasarao; Khan, Tabassum; Chakraborty, Sayonika
Cu(OTf)2/HFIP Catalyzed Regioselective Cycloisomerization of Indole-C3-functionalized Alkynols to Carbazoles
Organic & Biomolecular Chemistry, 2024
7159898 CIFC35 H28 N2P 1 21/n 110.7077; 9.2729; 25.954
90; 98.298; 90
2550Yaragorla, Srinivasarao; Khan, Tabassum; Chakraborty, Sayonika
Cu(OTf)2/HFIP Catalyzed Regioselective Cycloisomerization of Indole-C3-functionalized Alkynols to Carbazoles
Organic & Biomolecular Chemistry, 2024
7159899 CIFC12 H8 N2 O2P 1 21 13.7249; 9.6327; 12.9466
90; 92.843; 90
463.96Ohira, Kazuki; Kozuka, Kumpei; Kaneda, Naoki; Yamamoto, Masahiro; Imato, Keiichi; Ooyama, Yousuke
Photochromism of phenazine-2,3-diol derivatives through excited state intermolecular proton transfer based on keto–enol tautomerization
Organic & Biomolecular Chemistry, 2024
7159900 CIFC12 H8 N2 O2P 1 21 13.7817; 9.718; 12.9407
90; 92.15; 90
475.24Ohira, Kazuki; Kozuka, Kumpei; Kaneda, Naoki; Yamamoto, Masahiro; Imato, Keiichi; Ooyama, Yousuke
Photochromism of phenazine-2,3-diol derivatives through excited state intermolecular proton transfer based on keto–enol tautomerization
Organic & Biomolecular Chemistry, 2024
7159901 CIFC14 H12 N2 O3P 1 21/n 123.4299; 4.904; 23.6545
90; 115.944; 90
2444Ohira, Kazuki; Kozuka, Kumpei; Kaneda, Naoki; Yamamoto, Masahiro; Imato, Keiichi; Ooyama, Yousuke
Photochromism of phenazine-2,3-diol derivatives through excited state intermolecular proton transfer based on keto–enol tautomerization
Organic & Biomolecular Chemistry, 2024
7159902 CIFC14 H12 N2 O3P 1 21/n 123.2329; 4.8344; 23.5477
90; 116.157; 90
2374Ohira, Kazuki; Kozuka, Kumpei; Kaneda, Naoki; Yamamoto, Masahiro; Imato, Keiichi; Ooyama, Yousuke
Photochromism of phenazine-2,3-diol derivatives through excited state intermolecular proton transfer based on keto–enol tautomerization
Organic & Biomolecular Chemistry, 2024
7159903 CIFC18 H18 Br Cl2 N O2 SP 1 21/c 111.812; 15.31; 11.343
90; 112.195; 90
1899.3Saikia, Anil Kumar; Bora, Surjya Kumar; Biswas, Subhamoy; Behera, Bipin Kumar
Stereoselective Synthesis of gem-Dihalopiperidines via Halo-Aza-Prins Cyclization Reaction: Access to Piperidin-4-ones and Pyridines
Organic & Biomolecular Chemistry, 2024
7159904 CIFC11 H10 N2 O2C 1 2/c 125.82; 6.09696; 12.748
90; 94.7721; 90
1999.88Arai, Shigeru; Nakazawa, Koichi; Yang, Xiao-Fei; Nakajima, Masaya; Harada, Shinji; Nishida, Atsushi
Nickel-catalysed Regio- and Stereoselective Hydrocyanation of Alkynoates and Its Mechanistic Insights Proposed by DFT Calculations
Organic & Biomolecular Chemistry, 2024
7159905 CIFC25 H15 Cl O2P 1 21/c 116.591; 7.19; 15.695
90; 93.373; 90
1869Jaiswal, Gaurav; Pan, Subhas Chandra
BBr3-Mediated Dearomatizative Spirocyclization of Biaryl Ynones: Facile Access to Spiro[5.5]dienones
Organic & Biomolecular Chemistry, 2024
7159906 CIFC24 H18 O2P 1 21/n 19.459; 18.5; 11.372
90; 114.575; 90
1809.7Nguyen, Cao Nguyen; Nguyen, Duc Toan; Tran, Ha An; Mac, Hung Dinh; Nguyen, Thi Thu Tram; Retailleau, Pascal; Nguyen, Thanh Binh
Base- and Sulfur- Promoted Oxidative Lactonization of Chalcone-Acetate Michael Adducts: Access to Pyran-2-ones
Organic & Biomolecular Chemistry, 2024
7159907 CIFC18 H13 F3 N2 O SP -14.788; 10.509; 16.019
90.169; 91.422; 90.026
805.8Wang, Si-Yu; Liu, Chu; Yang, Wei; Tian, Zhong-Ying; Yuan, Lin; Xie, Long-Yong
Efficient Synthesis of SCF3-Containing 3-Alkenylquinoxalinones via Three-Component Radical Cascade Reaction
Organic & Biomolecular Chemistry, 2024
7159908 CIFC25 H16 O6P 21 21 217.965; 12.839; 18.595
90; 90; 90
1901.6Neto, Brenno A. D.; Beck, Pedro; Leitão, Arthur; Santana, Yasmin; Correa, Jose R.; Rodrigues, Carime Vitória da Silva; Machado, Daniel; Matos, Guilherme; Machado Ramos, Luciana; Gatto, Claudia Cristina; Z. Andrade, Carlos Kleber; Caldas, Sarah
Revisiting Biginelli-like Reactions: Solvent Effects, Mechanisms, Biological Applications and Correction of Several Literature Reports
Organic & Biomolecular Chemistry, 2024
7159909 CIFC124 H108 Br4 N8 O16 S8P -113.7999; 15.4016; 27.5518
87.085; 81.887; 82.628
5746.1Volla, Chandra; Khan, Salman; Chatterjee, Abhradeep; Nair, Akshay Murali
A Highly Diastereoselective One-Pot Ugi/Radical Spirocyclization/Aza-Michael Addition Sequence
Organic & Biomolecular Chemistry, 2024
7159910 CIFC23 H17 F2 N O3 S2P 1 21/c 113.093; 19.0071; 8.6034
90; 104.253; 90
2075.14Li, Xuemin; Shi, Haofeng; He, Jiaxin; Wu, Jialiang; Sun, Fengxia; Du, Yunfei
Synthesis of Deuteriodifluoromethylthiolated Isocoumarins-1- imines and Isocoumarins Enabled by Multi-Component Reagents System (MCRS)
Organic & Biomolecular Chemistry, 2024
7159911 CIFC18 H15 Cl N2 O2P 1 21/c 19.56; 17.5287; 9.6337
90; 100.077; 90
1589.5Siddique, Sidra; Hussain, Khalid; Shehzadi, Naureen; Arshad, Muhammad; Arshad, Muhammad Nadeem; Iftikhar, Sadaf; Saghir, Farhat; Shaukat, Ayisha; Sarfraz, Muhammad; Ahmed, Nisar
Design, synthesis, biological evaluation and molecular docking studies of quinoline-anthranilic acid hybrids as potent anti-inflammatory drugs.
Organic & biomolecular chemistry, 2024
7159912 CIFC9 H18 B NR 3 :H10.5689; 10.5689; 8.3975
90; 90; 120
812.3Alexeev, Michael S.; Strelkova, Tatyana V.; Ilyin, Jr., Michail M.; Nelyubina, Yulia V.; Bespalov, Ivan A.; Medvedev, Michael; Khrustalev, Victor N.; Kuznetsov, Nikolai
New Generation of Highly Reactive Allylborating Agents For Cu(I)-Catalyzed Allylation of Chiral Sulfinylimines
Organic & Biomolecular Chemistry, 2024
7159913 CIFC15 H27 B N2P 21 21 218.6952; 10.1193; 17.1397
90; 90; 90
1508.11Alexeev, Michael S.; Strelkova, Tatyana V.; Ilyin, Jr., Michail M.; Nelyubina, Yulia V.; Bespalov, Ivan A.; Medvedev, Michael; Khrustalev, Victor N.; Kuznetsov, Nikolai
New Generation of Highly Reactive Allylborating Agents For Cu(I)-Catalyzed Allylation of Chiral Sulfinylimines
Organic & Biomolecular Chemistry, 2024
7159914 CIFC14 H22 N2 O SP 1 21 110.7916; 6.2242; 11.7768
90; 108.897; 90
748.4Alexeev, Michael S.; Strelkova, Tatyana V.; Ilyin, Jr., Michail M.; Nelyubina, Yulia V.; Bespalov, Ivan A.; Medvedev, Michael; Khrustalev, Victor N.; Kuznetsov, Nikolai
New Generation of Highly Reactive Allylborating Agents For Cu(I)-Catalyzed Allylation of Chiral Sulfinylimines
Organic & Biomolecular Chemistry, 2024
7159915 CIFC40 H40 B Cu F2 O2 P2P c a 2122.02359; 9.06591; 18.14329
90; 90; 90
3622.56Alexeev, Michael S.; Strelkova, Tatyana V.; Ilyin, Jr., Michail M.; Nelyubina, Yulia V.; Bespalov, Ivan A.; Medvedev, Michael; Khrustalev, Victor N.; Kuznetsov, Nikolai
New Generation of Highly Reactive Allylborating Agents For Cu(I)-Catalyzed Allylation of Chiral Sulfinylimines
Organic & Biomolecular Chemistry, 2024
7159916 CIFC52 H48 B Cu F4 P4P 1 21/n 114.0344; 18.8088; 18.9839
90; 90.5447; 90
5010.96Alexeev, Michael S.; Strelkova, Tatyana V.; Ilyin, Jr., Michail M.; Nelyubina, Yulia V.; Bespalov, Ivan A.; Medvedev, Michael; Khrustalev, Victor N.; Kuznetsov, Nikolai
New Generation of Highly Reactive Allylborating Agents For Cu(I)-Catalyzed Allylation of Chiral Sulfinylimines
Organic & Biomolecular Chemistry, 2024
7159917 CIFC19 H15 Ca N2 O SP 1 21/n 19.392; 12.6535; 14.9156
90; 102.255; 90
1732.2Wang, Qing; Shao, Chukai; Hua, Ruirui; Yin, Hongquan; Chen, Fu-Xue
Me3SiBr-promoted cascade electrophilic thiocyanation/cyclization of ortho-alkynylanilines to synthesize indole derivatives
Organic & Biomolecular Chemistry, 2024
7159918 CIFC28 H18 Cl F O3 SP c a 2120.5567; 11.19093; 9.50595
90; 90; 90
2186.83Roy, Barnali; Kuila, Puspendu; Jha, Sangam; Sarkar, Debayan
BF3·Et2O Assisted Synthesis of Sulfinylated Spiro[5.5]trienones from Biaryl ynones
Organic & Biomolecular Chemistry, 2024
7159919 CIFC27 H17 F O3 SP 1 21/n 110.85251; 9.76803; 20.3019
90; 99.4241; 90
2123.11Roy, Barnali; Kuila, Puspendu; Jha, Sangam; Sarkar, Debayan
BF3·Et2O Assisted Synthesis of Sulfinylated Spiro[5.5]trienones from Biaryl ynones
Organic & Biomolecular Chemistry, 2024
7159920 CIFC18 H16 N4P 1 21 111.0543; 7.6061; 18.348
90; 97.582; 90
1529.2Gallardo-Rosas, David; Guevara-Vela, José Manuel; Rocha-Rinza, Tomás; Toscano, Ruben Alfredo; López-Cortés, Jose G.; Ortega-Alfaro, M. Carmen
Structure and isomerization behavior relationships of new push–pull azo-pyrrole photoswitches
Organic & Biomolecular Chemistry, 2024
7159921 CIFC24 H15 N O4P b c a20.4669; 8.1277; 21.7889
90; 90; 90
3624.56Yadav, Anup Kumar; Yadav, Dhananjay; Kumar, Vipin; Ray, Subhasish; Singh, Maya Shankar
PIDA-Promoted metal-free [3 + 2] heteroannulation of β-ketothioamides with 4-hydroxy coumarins: chemo-/regioselective access to furo[3,2-c]chromen-4-ones at room temperature
Organic & Biomolecular Chemistry, 2024

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