Crystallography Open Database

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4515654 CIFC26 H21 F3 O2 SP 1 21 17.7702; 7.7862; 17.9926
90; 100.144; 90
1071.54Maddox, Sean M.; Dawson, Gregory A.; Rochester, Nicholas C.; Ayonon, Arianna B.; Moore, Curtis E.; Rheingold, Arnold L.; Gustafson, Jeffrey L.
Enantioselective Synthesis of Biaryl Atropisomers via the Addition of Thiophenols into Aryl-Naphthoquinones.
ACS catalysis, 2018, 8, 5443-5447
4515655 CIFC23.7 H15 Cl2.1 D0.7 F3 O4 SP 21 21 219.3182; 10.5061; 24.8751
90; 90; 90
2435.2Maddox, Sean M.; Dawson, Gregory A.; Rochester, Nicholas C.; Ayonon, Arianna B.; Moore, Curtis E.; Rheingold, Arnold L.; Gustafson, Jeffrey L.
Enantioselective Synthesis of Biaryl Atropisomers via the Addition of Thiophenols into Aryl-Naphthoquinones.
ACS catalysis, 2018, 8, 5443-5447
4515656 CIFC21 H20 N2 O3P 1 21/n 113.218; 8.696; 16.546
90; 98.483; 90
1881.1Pang, Shuai; Yang, Xing; Cao, Ze-Hun; Zhang, Yu-Long; Zhao, Yan; Huang, Yi-Yong
Intermolecular [2 + 2] Cycloaddition/Isomerization of Allenyl Imides and Unactivated Imines for the Synthesis of 1-Azadienes Catalyzed by a Ni(ClO4)2·6H2O Lewis Acid
ACS Catalysis, 2018, 8, 5193
4515657 CIFC22 H22 N2 O4P 1 21/n 110.559; 8.848; 20.03
90; 91.424; 90
1870.7Pang, Shuai; Yang, Xing; Cao, Ze-Hun; Zhang, Yu-Long; Zhao, Yan; Huang, Yi-Yong
Intermolecular [2 + 2] Cycloaddition/Isomerization of Allenyl Imides and Unactivated Imines for the Synthesis of 1-Azadienes Catalyzed by a Ni(ClO4)2·6H2O Lewis Acid
ACS Catalysis, 2018, 8, 5193
4515658 CIFC16 H21 Cl2 Fe N9 O2P n a 2113.7551; 18.856; 8.4263
90; 90; 90
2185.5Zhu, Cheng-Liang; Wang, Cheng; Qin, Qi-Xue; Yruegas, Sam; Martin, Caleb D.; Xu, Hao
Iron(II)-Catalyzed Azidotrifluoromethylation of Olefins and N-Heterocycles for Expedient Vicinal Trifluoromethyl Amine Synthesis.
ACS catalysis, 2018, 8, 5032-5037
4515659 CIFC15 H19 F3 N2 O4 SP -17.6537; 10.3038; 11.7
69.471; 74.774; 75.983
822.2Zhu, Cheng-Liang; Wang, Cheng; Qin, Qi-Xue; Yruegas, Sam; Martin, Caleb D.; Xu, Hao
Iron(II)-Catalyzed Azidotrifluoromethylation of Olefins and N-Heterocycles for Expedient Vicinal Trifluoromethyl Amine Synthesis.
ACS catalysis, 2018, 8, 5032-5037
4515660 CIFC18 H22 Cl3 F3 N2 O4 SP 21 21 216.1287; 17.2349; 21.6302
90; 90; 90
2284.74Zhu, Cheng-Liang; Wang, Cheng; Qin, Qi-Xue; Yruegas, Sam; Martin, Caleb D.; Xu, Hao
Iron(II)-Catalyzed Azidotrifluoromethylation of Olefins and N-Heterocycles for Expedient Vicinal Trifluoromethyl Amine Synthesis.
ACS catalysis, 2018, 8, 5032-5037
4515661 CIFC14 H22 F3 N O2P 1 21/c 111.8893; 5.2263; 24.518
90; 96.137; 90
1514.75Zhu, Cheng-Liang; Wang, Cheng; Qin, Qi-Xue; Yruegas, Sam; Martin, Caleb D.; Xu, Hao
Iron(II)-Catalyzed Azidotrifluoromethylation of Olefins and N-Heterocycles for Expedient Vicinal Trifluoromethyl Amine Synthesis.
ACS catalysis, 2018, 8, 5032-5037
4515662 CIFC16 H26 F3 N O2P 21 21 2111.579; 16.9733; 18.2465
90; 90; 90
3586.05Zhu, Cheng-Liang; Wang, Cheng; Qin, Qi-Xue; Yruegas, Sam; Martin, Caleb D.; Xu, Hao
Iron(II)-Catalyzed Azidotrifluoromethylation of Olefins and N-Heterocycles for Expedient Vicinal Trifluoromethyl Amine Synthesis.
ACS catalysis, 2018, 8, 5032-5037
4515663 CIFC19 H25 F3 N2 O4P 1 21/c 114.9198; 13.8571; 9.9498
90; 95.4351; 90
2047.82Zhu, Cheng-Liang; Wang, Cheng; Qin, Qi-Xue; Yruegas, Sam; Martin, Caleb D.; Xu, Hao
Iron(II)-Catalyzed Azidotrifluoromethylation of Olefins and N-Heterocycles for Expedient Vicinal Trifluoromethyl Amine Synthesis.
ACS catalysis, 2018, 8, 5032-5037
4515664 CIFC17 H39 As Co K2 Mo6 N O39.5P -112.0872; 12.5682; 17.2255
76.7; 74.058; 76.399
2407Hou, Yujiao; An, Haiyan; Zhang, Yumeng; Hu, Tao; Yang, Wei; Chang, Shenzhen
Rapid Destruction of Two Types of Chemical Warfare Agent Simulants by Hybrid Polyoxomolybdates Modified by Carboxylic Acid Ligands
ACS Catalysis, 2018, 8, 6062
4515665 CIFC17 H44 As K2 Mo6 N Ni O42P -111.9612; 12.5318; 17.1943
76.499; 74.053; 76.535
2370.12Hou, Yujiao; An, Haiyan; Zhang, Yumeng; Hu, Tao; Yang, Wei; Chang, Shenzhen
Rapid Destruction of Two Types of Chemical Warfare Agent Simulants by Hybrid Polyoxomolybdates Modified by Carboxylic Acid Ligands
ACS Catalysis, 2018, 8, 6062
4515666 CIFC17 H40 As K2 Mo6 N O41 ZnP -112.1425; 12.5739; 17.2226
76.443; 74.062; 76.225
2415.16Hou, Yujiao; An, Haiyan; Zhang, Yumeng; Hu, Tao; Yang, Wei; Chang, Shenzhen
Rapid Destruction of Two Types of Chemical Warfare Agent Simulants by Hybrid Polyoxomolybdates Modified by Carboxylic Acid Ligands
ACS Catalysis, 2018, 8, 6062
4515667 CIFC17 H39 As K2 Mn Mo6 N O40P -112.2865; 12.6065; 17.2145
76.319; 73.933; 76.064
2445.2Hou, Yujiao; An, Haiyan; Zhang, Yumeng; Hu, Tao; Yang, Wei; Chang, Shenzhen
Rapid Destruction of Two Types of Chemical Warfare Agent Simulants by Hybrid Polyoxomolybdates Modified by Carboxylic Acid Ligands
ACS Catalysis, 2018, 8, 6062
4515668 CIFC18 H87 As2 Co0.5 K3 Mo12 N6 Na O77.5P -116.1055; 18.5246; 19.0707
75.701; 65.877; 64.845
4681.8Hou, Yujiao; An, Haiyan; Zhang, Yumeng; Hu, Tao; Yang, Wei; Chang, Shenzhen
Rapid Destruction of Two Types of Chemical Warfare Agent Simulants by Hybrid Polyoxomolybdates Modified by Carboxylic Acid Ligands
ACS Catalysis, 2018, 8, 6062
4515669 CIFC21 H44 As Co0.5 K5 Mo6 O44.5P -112.6575; 12.671; 18.5916
105.723; 91.318; 106.19
2740.7Hou, Yujiao; An, Haiyan; Zhang, Yumeng; Hu, Tao; Yang, Wei; Chang, Shenzhen
Rapid Destruction of Two Types of Chemical Warfare Agent Simulants by Hybrid Polyoxomolybdates Modified by Carboxylic Acid Ligands
ACS Catalysis, 2018, 8, 6062
4515670 CIFC47.5 H70 N2 Ni O8P -111.54858; 30.1957; 32.8403
64.8392; 80.3426; 86.1838
10218.4Nett, Alex J.; Cañellas, Santiago; Higuchi, Yuki; Robo, Michael T.; Kochkodan, Jeanne M.; Haynes, 2nd, M Taylor; Kampf, Jeff W.; Montgomery, John
Stable, Well-Defined Nickel(0) Catalysts for Catalytic C-C and C-N Bond Formation.
ACS catalysis, 2018, 8, 6606-6611
4515671 CIFC97 H92 N2 Ni O8.5P -114.0561; 14.806; 22.1265
93.854; 102.679; 118.29
3876.59Nett, Alex J.; Cañellas, Santiago; Higuchi, Yuki; Robo, Michael T.; Kochkodan, Jeanne M.; Haynes, 2nd, M Taylor; Kampf, Jeff W.; Montgomery, John
Stable, Well-Defined Nickel(0) Catalysts for Catalytic C-C and C-N Bond Formation.
ACS catalysis, 2018, 8, 6606-6611
4515672 CIFC27 H22 N2 O3C 1 2/c 114.2005; 10.38306; 28.0529
90; 102.226; 90
4042.44Rej, Supriya; Chatani, Naoto
Rhodium(I)-Catalyzed C8-Alkylation of 1-Naphthylamide Derivatives with Alkenes through a Bidentate Picolinamide Chelation System
ACS Catalysis, 2018, 8, 6699
4515673 CIFC27 H36 I4 N2 SP -110.6361; 16.8158; 19.6467
91.7164; 105.424; 93.774
3375.9Horibe, Takahiro; Tsuji, Yasutaka; Ishihara, Kazuaki
Thiourea‒I2 as Lewis Base‒Lewis Acid Cooperative Catalysts for Iodochlorination of Alkene with In Situ-Generated I‒Cl
ACS Catalysis, 2018, 8, 6362
4515674 CIFC27 H36 Cl I3 N2 SP 1 21/n 110.689; 18.743; 16.225
90; 102.555; 90
3172.9Horibe, Takahiro; Tsuji, Yasutaka; Ishihara, Kazuaki
Thiourea‒I2 as Lewis Base‒Lewis Acid Cooperative Catalysts for Iodochlorination of Alkene with In Situ-Generated I‒Cl
ACS Catalysis, 2018, 8, 6362
4515675 CIFC17 H20 O7P c a 2112.9176; 15.173; 16.7769
90; 90; 90
3288.25Shu, Wei; Merino, Estíbaliz; Nevado, Cristina
Visible Light Mediated, Redox Neutral Remote 1,6-Difunctionalizations of Alkenes
ACS Catalysis, 2018, 8, 6401
4515676 CIFC27 H39 N2 Sc Si2P 1 21/c 116.7493; 17.9477; 9.7237
90; 105.053; 90
2822.8Li, Shihui; Liu, Dongtao; Wang, Zichuan; Cui, Dongmei
Development of Group 3 Catalysts for Alternating Copolymerization of Ethylene and Styrene Derivatives
ACS Catalysis, 2018, 8, 6086
4515677 CIFC33 H41 N3 O3P -111.5304; 11.8994; 12.6132
107.862; 96.62; 114.133
1444.35Li, Zhenghua; Song, Liangliang; Van Meervelt, Luc; Tian, Guilong; Van der Eycken, Erik V.
Cationic Gold(I)-Catalyzed Cascade Bicyclizations for Divergent Synthesis of (Spiro)polyheterocycles
ACS Catalysis, 2018, 8, 6388
4515678 CIFC21 H22 N2 O2 SP 21 21 219.2626; 11.273; 36.0958
90; 90; 90
3769Rigotti, Thomas; Casado-Sánchez, Antonio; Cabrera, Silvia; Pérez-Ruiz, Raúl; Liras, Marta; de la Peña O’Shea, Víctor A.; Alemán, José
A Bifunctional Photoaminocatalyst for the Alkylation of Aldehydes: Design, Analysis, and Mechanistic Studies
ACS Catalysis, 2018, 8, 5928
4515679 CIFC24 H20 N2 O2 SP 1 21 17.3859; 14.0495; 19.8207
90; 95.797; 90
2046.24Rigotti, Thomas; Casado-Sánchez, Antonio; Cabrera, Silvia; Pérez-Ruiz, Raúl; Liras, Marta; de la Peña O’Shea, Víctor A.; Alemán, José
A Bifunctional Photoaminocatalyst for the Alkylation of Aldehydes: Design, Analysis, and Mechanistic Studies
ACS Catalysis, 2018, 8, 5928
4515680 CIFC22 H17 N3 O2P 1 21/c 16.0252; 14.9032; 19.2088
90; 93.713; 90
1721.23Zhai, Shengxian; Qiu, Shuxian; Chen, Xiaoming; Tao, Cheng; Li, Yun; Cheng, Bin; Wang, Huifei; Zhai, Hongbin
Trifunctionalization of Allenes via Cobalt-Catalyzed MHP-Assisted C‒H Bond Functionalization and Molecular Oxygen Activation
ACS Catalysis, 2018, 8, 6645
4515681 CIFC38 H22 Cl2C 1 2/c 115.8675; 11.3225; 16.9255
90; 116.905; 90
2711.7Nicholls, Leo D. M.; Marx, Maximilian; Hartung, Thierry; González-Fernández, Elisa; Golz, Christopher; Alcarazo, Manuel
TADDOL-Derived Cationic Phosphonites: Toward an Effective Enantioselective Synthesis of [6]Helicenes via Au-Catalyzed Alkyne Hydroarylation
ACS Catalysis, 2018, 8, 6079
4515682 CIFC40 H26 Cl2C 1 2/c 116.6618; 12.3936; 16.076
90; 119.312; 90
2894.7Nicholls, Leo D. M.; Marx, Maximilian; Hartung, Thierry; González-Fernández, Elisa; Golz, Christopher; Alcarazo, Manuel
TADDOL-Derived Cationic Phosphonites: Toward an Effective Enantioselective Synthesis of [6]Helicenes via Au-Catalyzed Alkyne Hydroarylation
ACS Catalysis, 2018, 8, 6079
4515683 CIFC45 H54 OP -113.048; 15.9745; 20.3351
69.8393; 74.7061; 79.3386
3817.17Nicholls, Leo D. M.; Marx, Maximilian; Hartung, Thierry; González-Fernández, Elisa; Golz, Christopher; Alcarazo, Manuel
TADDOL-Derived Cationic Phosphonites: Toward an Effective Enantioselective Synthesis of [6]Helicenes via Au-Catalyzed Alkyne Hydroarylation
ACS Catalysis, 2018, 8, 6079
4515684 CIFC115 H108 Cl2 F36 N6 O8 P2 Sb2P 4 21 223.156; 23.156; 45.3164
90; 90; 90
24298.7Nicholls, Leo D. M.; Marx, Maximilian; Hartung, Thierry; González-Fernández, Elisa; Golz, Christopher; Alcarazo, Manuel
TADDOL-Derived Cationic Phosphonites: Toward an Effective Enantioselective Synthesis of [6]Helicenes via Au-Catalyzed Alkyne Hydroarylation
ACS Catalysis, 2018, 8, 6079
4515685 CIFC40 H28C 1 2/c 124.6931; 9.8945; 11.3008
90; 107.002; 90
2640.4Nicholls, Leo D. M.; Marx, Maximilian; Hartung, Thierry; González-Fernández, Elisa; Golz, Christopher; Alcarazo, Manuel
TADDOL-Derived Cationic Phosphonites: Toward an Effective Enantioselective Synthesis of [6]Helicenes via Au-Catalyzed Alkyne Hydroarylation
ACS Catalysis, 2018, 8, 6079
4515686 CIFC57 H53 Au Cl F18 N3 O4 P SbP 21 21 2111.625; 21.7951; 24.924
90; 90; 90
6314.9Nicholls, Leo D. M.; Marx, Maximilian; Hartung, Thierry; González-Fernández, Elisa; Golz, Christopher; Alcarazo, Manuel
TADDOL-Derived Cationic Phosphonites: Toward an Effective Enantioselective Synthesis of [6]Helicenes via Au-Catalyzed Alkyne Hydroarylation
ACS Catalysis, 2018, 8, 6079
4515687 CIFC85 H148 Au4 Cl4 F24 N4 O10 P4 S2 Sb4P -114.1224; 14.3201; 16.3265
111.05; 108.05; 90.835
2900.2Nicholls, Leo D. M.; Marx, Maximilian; Hartung, Thierry; González-Fernández, Elisa; Golz, Christopher; Alcarazo, Manuel
TADDOL-Derived Cationic Phosphonites: Toward an Effective Enantioselective Synthesis of [6]Helicenes via Au-Catalyzed Alkyne Hydroarylation
ACS Catalysis, 2018, 8, 6079
4515688 CIFC42 H50 Cl2 F6 N2 O4 P SbP 21 21 2114.5593; 16.985; 18.089
90; 90; 90
4473.2Nicholls, Leo D. M.; Marx, Maximilian; Hartung, Thierry; González-Fernández, Elisa; Golz, Christopher; Alcarazo, Manuel
TADDOL-Derived Cationic Phosphonites: Toward an Effective Enantioselective Synthesis of [6]Helicenes via Au-Catalyzed Alkyne Hydroarylation
ACS Catalysis, 2018, 8, 6079
4515689 CIFC64 H59 Cl2 F18 N3 O4 P SbP 1 21 111.2724; 25.712; 22.718
90; 98.349; 90
6514.7Nicholls, Leo D. M.; Marx, Maximilian; Hartung, Thierry; González-Fernández, Elisa; Golz, Christopher; Alcarazo, Manuel
TADDOL-Derived Cationic Phosphonites: Toward an Effective Enantioselective Synthesis of [6]Helicenes via Au-Catalyzed Alkyne Hydroarylation
ACS Catalysis, 2018, 8, 6079
4515690 CIFC28 H18 Br2P 21 21 216.7543; 9.853; 31.4363
90; 90; 90
2092.09Nicholls, Leo D. M.; Marx, Maximilian; Hartung, Thierry; González-Fernández, Elisa; Golz, Christopher; Alcarazo, Manuel
TADDOL-Derived Cationic Phosphonites: Toward an Effective Enantioselective Synthesis of [6]Helicenes via Au-Catalyzed Alkyne Hydroarylation
ACS Catalysis, 2018, 8, 6079
4515691 CIFC63 H59 Au Cl3 F18 N3 O4 P SbP 1 21 111.5608; 22.3675; 14.1582
90; 95.008; 90
3647.1Nicholls, Leo D. M.; Marx, Maximilian; Hartung, Thierry; González-Fernández, Elisa; Golz, Christopher; Alcarazo, Manuel
TADDOL-Derived Cationic Phosphonites: Toward an Effective Enantioselective Synthesis of [6]Helicenes via Au-Catalyzed Alkyne Hydroarylation
ACS Catalysis, 2018, 8, 6079
4515692 CIFC56 H48 Au Cl5 F18 N2 O4 P SbP 21 21 2111.8911; 20.269; 26.818
90; 90; 90
6463.7Nicholls, Leo D. M.; Marx, Maximilian; Hartung, Thierry; González-Fernández, Elisa; Golz, Christopher; Alcarazo, Manuel
TADDOL-Derived Cationic Phosphonites: Toward an Effective Enantioselective Synthesis of [6]Helicenes via Au-Catalyzed Alkyne Hydroarylation
ACS Catalysis, 2018, 8, 6079
4515693 CIFC40 H25.94 Cl2.06P 1 21/c 117.9011; 8.3634; 19.4197
90; 90.871; 90
2907.1Nicholls, Leo D. M.; Marx, Maximilian; Hartung, Thierry; González-Fernández, Elisa; Golz, Christopher; Alcarazo, Manuel
TADDOL-Derived Cationic Phosphonites: Toward an Effective Enantioselective Synthesis of [6]Helicenes via Au-Catalyzed Alkyne Hydroarylation
ACS Catalysis, 2018, 8, 6079
4515694 CIFC21 H25 N3P -18.0652; 8.3219; 14.129
77.347; 83.454; 80.93
910.59Nicholls, Leo D. M.; Marx, Maximilian; Hartung, Thierry; González-Fernández, Elisa; Golz, Christopher; Alcarazo, Manuel
TADDOL-Derived Cationic Phosphonites: Toward an Effective Enantioselective Synthesis of [6]Helicenes via Au-Catalyzed Alkyne Hydroarylation
ACS Catalysis, 2018, 8, 6079
4515695 CIFC23 H21 N OP -111.8311; 12.7714; 12.7734
69.209; 81.613; 86.471
1785Li, Deng-Yuan; Liu, Shuo; Chen, Shuang; Wang, An; Zhu, Xiao-Ping; Liu, Pei-Nian
Dual Role of Aryl Iodide in Cascade C‒H Arylation/Amination: Arylation Reagent and Cocatalyst for C‒N Formation
ACS Catalysis, 2018, 8, 6407
4515696 CIFC20 H26 N O4 ZnP 1 21/n 110.811; 16.451; 11.445
90; 101.668; 90
1993.5Tamang, Sem Raj; Singh, Arpita; Unruh, Daniel K.; Findlater, Michael
Nickel-Catalyzed Regioselective 1,4-Hydroboration of N-Heteroarenes
ACS Catalysis, 2018, 8, 6186
4515697 CIFC28 H47 Ni O4 PP -110.2938; 16.839; 17.23
73.123; 78.321; 87.036
2798.7Tamang, Sem Raj; Singh, Arpita; Unruh, Daniel K.; Findlater, Michael
Nickel-Catalyzed Regioselective 1,4-Hydroboration of N-Heteroarenes
ACS Catalysis, 2018, 8, 6186
4515698 CIFC13 H22 B N O2P 1 21/n 17.204; 34.935; 11.091
90; 92.218; 90
2789Tamang, Sem Raj; Singh, Arpita; Unruh, Daniel K.; Findlater, Michael
Nickel-Catalyzed Regioselective 1,4-Hydroboration of N-Heteroarenes
ACS Catalysis, 2018, 8, 6186
4515699 CIFC24 H32 N2 Ni O4P -17.96; 8.085; 9.656
108.25; 93.812; 94.208
585.9Tamang, Sem Raj; Singh, Arpita; Unruh, Daniel K.; Findlater, Michael
Nickel-Catalyzed Regioselective 1,4-Hydroboration of N-Heteroarenes
ACS Catalysis, 2018, 8, 6186
4515700 CIFC25 H41 Ni O4 PP -110.001; 10.415; 13.862
76.659; 77.984; 62.798
1240.7Tamang, Sem Raj; Singh, Arpita; Unruh, Daniel K.; Findlater, Michael
Nickel-Catalyzed Regioselective 1,4-Hydroboration of N-Heteroarenes
ACS Catalysis, 2018, 8, 6186
4515701 CIFC22 H22 F6 N2 Ni O4P -16.3927; 8.606; 10.965
86.398; 79.115; 86.957
590.7Tamang, Sem Raj; Singh, Arpita; Unruh, Daniel K.; Findlater, Michael
Nickel-Catalyzed Regioselective 1,4-Hydroboration of N-Heteroarenes
ACS Catalysis, 2018, 8, 6186
4515702 CIFC24 H28 N2 Ni O8P -16.736; 8.129; 11.969
101.952; 99.095; 99.806
619Tamang, Sem Raj; Singh, Arpita; Unruh, Daniel K.; Findlater, Michael
Nickel-Catalyzed Regioselective 1,4-Hydroboration of N-Heteroarenes
ACS Catalysis, 2018, 8, 6186
4515703 CIFC24 H20 N2 O6 PdP -18.78; 10; 13.272
101.969; 98.6857; 103.084
1086.1Hirano, Masafumi; Sano, Kosuke; Kanazawa, Yuki; Komine, Nobuyuki; Maeno, Zen; Mitsudome, Takato; Takaya, Hikaru
Mechanistic Insights on Pd/Cu-Catalyzed Dehydrogenative Coupling of Dimethyl Phthalate
ACS Catalysis, 2018, 8, 5827

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