Crystallography Open Database
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COD ID  |
Links | Formula  |
Space group |
Cell parameters | Cell volume |
Bibliography |
|---|---|---|---|---|---|---|
| 4515604 | CIF | C64 H80 Cl2 N6 Ni2 | P 21 21 21 | 12.855; 21.217; 24.26 90; 90; 90 | 6617 | Rull, Silvia G.; Funes-Ardoiz, Ignacio; Maya, Celia; Maseras, Feliu; Fructos, Manuel R.; Belderrain, Tomás R.; Nicasio, M. Carmen Elucidating the Mechanism of Aryl Aminations Mediated by NHC-Supported Nickel Complexes: Evidence for a Nonradical Ni(0)/Ni(II) Pathway ACS Catalysis, 2018, 8, 3733 |
| 4515605 | CIF | C43 H56 Cl N3 Ni | C 1 2/c 1 | 27.4949; 19.0191; 16.9558 90; 108.589; 90 | 8404.1 | Rull, Silvia G.; Funes-Ardoiz, Ignacio; Maya, Celia; Maseras, Feliu; Fructos, Manuel R.; Belderrain, Tomás R.; Nicasio, M. Carmen Elucidating the Mechanism of Aryl Aminations Mediated by NHC-Supported Nickel Complexes: Evidence for a Nonradical Ni(0)/Ni(II) Pathway ACS Catalysis, 2018, 8, 3733 |
| 4515606 | CIF | C22 H37 Ir N P | P 21 21 21 | 10.5276; 10.7464; 18.567 90; 90; 90 | 2100.6 | Cherepakhin, Valeriy; Williams, Travis J. Iridium Catalysts for Acceptorless Dehydrogenation of Alcohols to Carboxylic Acids: Scope and Mechanism. ACS catalysis, 2018, 8, 3754-3763 |
| 4515607 | CIF | C29 H48 Ir2 N2 O P2 | P 1 21/c 1 | 14.836; 15.464; 15.385 90; 114.159; 90 | 3220.5 | Cherepakhin, Valeriy; Williams, Travis J. Iridium Catalysts for Acceptorless Dehydrogenation of Alcohols to Carboxylic Acids: Scope and Mechanism. ACS catalysis, 2018, 8, 3754-3763 |
| 4515608 | CIF | C34 H26 F6 N6 O9 P Ru2 | P 1 21/c 1 | 13.8587; 23.8714; 12.5805 90; 115.201; 90 | 3765.8 | Daniel, Quentin; Duan, Lele; Timmer, Brian J. J.; Chen, Hong; Luo, Xiaodan; Ambre, Ram; Wang, Ying; Zhang, Biaobiao; Zhang, Peili; Wang, Lei; Li, Fusheng; Sun, Junliang; Ahlquist, Mårten; Sun, Licheng Water Oxidation Initiated by In Situ Dimerization of the Molecular Ru(pdc) Catalyst ACS Catalysis, 2018, 8, 4375 |
| 4515609 | CIF | C21 H23 Br N O | P -1 | 8.6881; 9.8467; 11.0731 94.586; 91.58; 105.361 | 909.36 | Bai, Dachang; Xu, Teng; Ma, Chaorui; Zheng, Xin; Liu, Bingxian; Xie, Fang; Li, Xingwei Rh(III)-Catalyzed Mild Coupling of Nitrones and Azomethine Imines with Alkylidenecyclopropanes via C‒H Activation: Facile Access to Bridged Cycles ACS Catalysis, 2018, 8, 4194 |
| 4515610 | CIF | C8 H7 Cl O3 | P n a 21 | 14.4042; 3.8522; 14.6641 90; 90; 90 | 813.68 | Xiong, Xiaodong; Yeung, Ying-Yeung Ammonium Salt-Catalyzed Highly Practical Ortho-Selective Monohalogenation and Phenylselenation of Phenols: Scope and Applications ACS Catalysis, 2018, 8, 4033 |
| 4515611 | CIF | C25 H25 Cl O4 | P 1 21 1 | 10.936; 6.5014; 14.9916 90; 95.8987; 90 | 1060.25 | Xiong, Xiaodong; Yeung, Ying-Yeung Ammonium Salt-Catalyzed Highly Practical Ortho-Selective Monohalogenation and Phenylselenation of Phenols: Scope and Applications ACS Catalysis, 2018, 8, 4033 |
| 4515612 | CIF | C6 H3 Br Cl I O | P 1 21 1 | 7.2559; 4.5474; 13.321 90; 100.781; 90 | 431.77 | Xiong, Xiaodong; Yeung, Ying-Yeung Ammonium Salt-Catalyzed Highly Practical Ortho-Selective Monohalogenation and Phenylselenation of Phenols: Scope and Applications ACS Catalysis, 2018, 8, 4033 |
| 4515613 | CIF | C12 H8 Cl2 O2 | P b c n | 6.3191; 15.8114; 21.7404 90; 90; 90 | 2172.17 | Xiong, Xiaodong; Yeung, Ying-Yeung Ammonium Salt-Catalyzed Highly Practical Ortho-Selective Monohalogenation and Phenylselenation of Phenols: Scope and Applications ACS Catalysis, 2018, 8, 4033 |
| 4515614 | CIF | C8 H7 Cl O2 | P 1 21/c 1 | 6.7838; 16.4432; 7.2539 90; 108.069; 90 | 769.25 | Xiong, Xiaodong; Yeung, Ying-Yeung Ammonium Salt-Catalyzed Highly Practical Ortho-Selective Monohalogenation and Phenylselenation of Phenols: Scope and Applications ACS Catalysis, 2018, 8, 4033 |
| 4515615 | CIF | C25 H21 Cl O3 | C 1 2/c 1 | 13.6694; 14.6546; 21.7416 90; 104.277; 90 | 4220.76 | Xiong, Xiaodong; Yeung, Ying-Yeung Ammonium Salt-Catalyzed Highly Practical Ortho-Selective Monohalogenation and Phenylselenation of Phenols: Scope and Applications ACS Catalysis, 2018, 8, 4033 |
| 4515616 | CIF | C8 H6 Br Cl O3 | P 1 21/c 1 | 4.1058; 17.9301; 12.4296 90; 93.138; 90 | 913.66 | Xiong, Xiaodong; Yeung, Ying-Yeung Ammonium Salt-Catalyzed Highly Practical Ortho-Selective Monohalogenation and Phenylselenation of Phenols: Scope and Applications ACS Catalysis, 2018, 8, 4033 |
| 4515617 | CIF | C12 H8 F2 O Se | P -1 | 5.6425; 9.1159; 11.1839 106.666; 102.943; 93.95 | 531.61 | Xiong, Xiaodong; Yeung, Ying-Yeung Ammonium Salt-Catalyzed Highly Practical Ortho-Selective Monohalogenation and Phenylselenation of Phenols: Scope and Applications ACS Catalysis, 2018, 8, 4033 |
| 4515618 | CIF | C7 H4 Br Cl O2 | P 1 21/n 1 | 7.7896; 13.5178; 15.0171 90; 101.499; 90 | 1549.54 | Xiong, Xiaodong; Yeung, Ying-Yeung Ammonium Salt-Catalyzed Highly Practical Ortho-Selective Monohalogenation and Phenylselenation of Phenols: Scope and Applications ACS Catalysis, 2018, 8, 4033 |
| 4515619 | CIF | C19 H17 Cl O3 | P 1 21 1 | 9.6791; 7.1917; 12.2628 90; 107.906; 90 | 812.26 | Xiong, Xiaodong; Yeung, Ying-Yeung Ammonium Salt-Catalyzed Highly Practical Ortho-Selective Monohalogenation and Phenylselenation of Phenols: Scope and Applications ACS Catalysis, 2018, 8, 4033 |
| 4515620 | CIF | C12 H9 Cl O | P 1 21/n 1 | 5.7829; 20.3532; 8.3091 90; 97.502; 90 | 969.61 | Xiong, Xiaodong; Yeung, Ying-Yeung Ammonium Salt-Catalyzed Highly Practical Ortho-Selective Monohalogenation and Phenylselenation of Phenols: Scope and Applications ACS Catalysis, 2018, 8, 4033 |
| 4515621 | CIF | C12 H16 B Cl O3 | I -4 | 19.7094; 19.7094; 6.8557 90; 90; 90 | 2663.2 | Xiong, Xiaodong; Yeung, Ying-Yeung Ammonium Salt-Catalyzed Highly Practical Ortho-Selective Monohalogenation and Phenylselenation of Phenols: Scope and Applications ACS Catalysis, 2018, 8, 4033 |
| 4515622 | CIF | C6 H4 Br Cl O | P 21 21 21 | 5.2204; 11.214; 11.717 90; 90; 90 | 685.9 | Xiong, Xiaodong; Yeung, Ying-Yeung Ammonium Salt-Catalyzed Highly Practical Ortho-Selective Monohalogenation and Phenylselenation of Phenols: Scope and Applications ACS Catalysis, 2018, 8, 4033 |
| 4515623 | CIF | C12 H10 Br2 Cl2 O4 | C 1 2/c 1 | 32.7811; 3.926; 21.7084 90; 91.5018; 90 | 2792.9 | Xiong, Xiaodong; Yeung, Ying-Yeung Ammonium Salt-Catalyzed Highly Practical Ortho-Selective Monohalogenation and Phenylselenation of Phenols: Scope and Applications ACS Catalysis, 2018, 8, 4033 |
| 4515624 | CIF | C48 H38 B Cl2 F27 Fe N4 O3 S | P -1 | 12.695; 13.3351; 17.1823 102.363; 97.011; 92.487 | 2812.8 | Postils, Verònica; Rodríguez, Mònica; Sabenya, Gerard; Conde, Ana; Díaz-Requejo, M. Mar; Pérez, Pedro J.; Costas, Miquel; Solà, Miquel; Luis, Josep M. Mechanism of the Selective Fe-Catalyzed Arene Carbon‒Hydrogen Bond Functionalization ACS Catalysis, 2018, 8, 4313 |
| 4515625 | CIF | C26 H36 O4 S | P 1 21 1 | 9.0489; 8.4426; 15.648 90; 94.577; 90 | 1191.6 | Yu, Fei-Le; Bai, Da-Chang; Liu, Xiu-Yan; Jiang, Yang-Jie; Ding, Chang-Hua; Hou, Xue-Long Pd-Catalyzed Allylic Alkylation of gem-Alkyl,Aryl-Disubstituted Allyl Reagents with Ketones: Diastereoselective Construction of Vicinal Tertiary and Quaternary Carbon Centers ACS Catalysis, 2018, 8, 3317 |
| 4515626 | CIF | C16 H20 O | P 1 21/c 1 | 8.6633; 8.4114; 17.9313 90; 99.6888; 90 | 1288 | Yu, Fei-Le; Bai, Da-Chang; Liu, Xiu-Yan; Jiang, Yang-Jie; Ding, Chang-Hua; Hou, Xue-Long Pd-Catalyzed Allylic Alkylation of gem-Alkyl,Aryl-Disubstituted Allyl Reagents with Ketones: Diastereoselective Construction of Vicinal Tertiary and Quaternary Carbon Centers ACS Catalysis, 2018, 8, 3317 |
| 4515627 | CIF | C21 H21 N3 O3 S | P -1 | 6.3615; 10.4427; 15.1313 85.229; 87.86; 76.106 | 972.24 | Guin, Srimanta; Deb, Arghya; Dolui, Pravas; Chakraborty, Souvik; Singh, Vikas Kumar; Maiti, Debabrata Promoting Highly Diastereoselective γ-C‒H Chalcogenation of α-Amino Acids and Aliphatic Carboxylic Acids ACS Catalysis, 2018, 8, 2664 |
| 4515628 | CIF | C16 H20 O5 | P 21 21 21 | 8.793; 10.1042; 16.0484 90; 90; 90 | 1425.8 | Biosca, Maria; Margalef, Jèssica; Caldentey, Xisco; Besora, Maria; Rodríguez-Escrich, Carles; Saltó, Joan; Cambeiro, Xacobe C.; Maseras, Feliu; Pàmies, Oscar; Diéguez, Montserrat; Pericàs, Miquel A. Computationally Guided Design of a Readily Assembled Phosphite‒Thioether Ligand for a Broad Range of Pd-Catalyzed Asymmetric Allylic Substitutions ACS Catalysis, 2018, 8, 3587 |
| 4515629 | CIF | C13 H15 B F3 K | P 1 | 9.0823; 10.0446; 16.7815 72.627; 75.846; 89.976 | 1412.38 | Gao, De-Wei; Xiao, Yiyang; Liu, Mingyu; Liu, Zhen; Karunananda, Malkanthi K.; Chen, Jason S.; Engle, Keary M. Catalytic, Enantioselective Synthesis of Allenyl Boronates. ACS catalysis, 2018, 8, 3650-3654 |
| 4515630 | CIF | C14 H13 N O4 | P 21 21 21 | 6.6275; 8.0167; 22.6419 90; 90; 90 | 1202.98 | Brandenberg, Oliver F.; Prier, Christopher K.; Chen, Kai; Knight, Anders M.; Wu, Zachary; Arnold, Frances H. Stereoselective Enzymatic Synthesis of Heteroatom-Substituted Cyclopropanes ACS Catalysis, 2018, 8, 2629 |
| 4515631 | CIF | C70 H110 Cl2 Co2 N4 P4 | P 1 21/n 1 | 10.4784; 22.1575; 15.6461 90; 105.074; 90 | 3507.6 | Suzuki, Tatsuya; Fujimoto, Keisuke; Takemoto, Yoshiyuki; Wasada-Tsutsui, Yuko; Ozawa, Tomohiro; Inomata, Tomohiko; Fryzuk, Michael D.; Masuda, Hideki Efficient Catalytic Conversion of Dinitrogen to N(SiMe3)3 Using a Homogeneous Mononuclear Cobalt Complex ACS Catalysis, 2018, 8, 3011 |
| 4515632 | CIF | C70 H110 Co2 N4 P4 | P 1 21/c 1 | 10.7673; 29.054; 12.6363 90; 117.372; 90 | 3510.5 | Suzuki, Tatsuya; Fujimoto, Keisuke; Takemoto, Yoshiyuki; Wasada-Tsutsui, Yuko; Ozawa, Tomohiro; Inomata, Tomohiko; Fryzuk, Michael D.; Masuda, Hideki Efficient Catalytic Conversion of Dinitrogen to N(SiMe3)3 Using a Homogeneous Mononuclear Cobalt Complex ACS Catalysis, 2018, 8, 3011 |
| 4515633 | CIF | C23 H34 N6 O3 S | P 1 21 1 | 9.2161; 12.7576; 10.9094 90; 95.835; 90 | 1276.03 | Nicholls, Rachel L.; McManus, James A.; Rayner, Christopher M.; Morales-Serna, José A.; White, Andrew J. P.; Nguyen, Bao N. Guanidine-Catalyzed Reductive Amination of Carbon Dioxide with Silanes: Switching between Pathways and Suppressing Catalyst Deactivation ACS Catalysis, 2018, 8, 3678 |
| 4515634 | CIF | C23 H16 O2 | C 1 2/c 1 | 15.5099; 7.5217; 28.568 90; 99.09; 90 | 3290.9 | Mondal, Atanu; Hazra, Raju; Grover, Jagdeep; Raghu, Moluguri; Ramasastry, S. S. V. Organophosphine-Catalyzed Intramolecular Hydroacylation of Activated Alkynes ACS Catalysis, 2018, 8, 2748 |
| 4515635 | CIF | C15 H22 Br N O | P 1 21 1 | 7.5964; 16.0907; 12.1098 90; 99.736; 90 | 1458.88 | Liu, Ze-Shui; Qian, Guangyin; Gao, Qianwen; Wang, Peng; Cheng, Hong-Gang; Wei, Qiang; Liu, Qi; Zhou, Qianghui Palladium/Norbornene Cooperative Catalysis To Access Tetrahydronaphthalenes and Indanes with a Quaternary Center ACS Catalysis, 2018, 8, 4783 |
| 4515636 | CIF | C29 H30 O5 | P 1 21/n 1 | 10.573; 16.555; 14.695 90; 104.784; 90 | 2487 | Liu, Ze-Shui; Qian, Guangyin; Gao, Qianwen; Wang, Peng; Cheng, Hong-Gang; Wei, Qiang; Liu, Qi; Zhou, Qianghui Palladium/Norbornene Cooperative Catalysis To Access Tetrahydronaphthalenes and Indanes with a Quaternary Center ACS Catalysis, 2018, 8, 4783 |
| 4515637 | CIF | C13 H17 N O5 S | P 1 21/n 1 | 5.923; 16.864; 14.255 90; 92.357; 90 | 1422.7 | Kishi, Kenta; Takizawa, Shinobu; Sasai, Hiroaki Phosphine-Catalyzed Dual Umpolung Domino Michael Reaction: Facile Synthesis of Hydroindole- and Hydrobenzofuran-2-Carboxylates ACS Catalysis, 2018, 8, 5228 |
| 4515638 | CIF | C37 H47 Mo N3 O | P 1 21/n 1 | 15.8128; 13.0267; 16.0929 90; 98.231; 90 | 3280.8 | Joannou, Matthew V.; Bezdek, Máté J.; Chirik, Paul J. Pyridine(diimine) Molybdenum-Catalyzed Hydrogenation of Arenes and Hindered Olefins: Insights into Precatalyst Activation and Deactivation Pathways ACS Catalysis, 2018, 8, 5276 |
| 4515639 | CIF | C47 H60 Mo N5 O | F d d 2 | 32.0833; 33.7453; 17.8428 90; 90; 90 | 19317.7 | Joannou, Matthew V.; Bezdek, Máté J.; Chirik, Paul J. Pyridine(diimine) Molybdenum-Catalyzed Hydrogenation of Arenes and Hindered Olefins: Insights into Precatalyst Activation and Deactivation Pathways ACS Catalysis, 2018, 8, 5276 |
| 4515640 | CIF | C41 H65 Mo N3 Si2 | P 1 21/c 1 | 11.264; 17.5505; 23.2268 90; 115.23; 90 | 4153.65 | Joannou, Matthew V.; Bezdek, Máté J.; Chirik, Paul J. Pyridine(diimine) Molybdenum-Catalyzed Hydrogenation of Arenes and Hindered Olefins: Insights into Precatalyst Activation and Deactivation Pathways ACS Catalysis, 2018, 8, 5276 |
| 4515641 | CIF | C41 H50 Cl6 N P Pd | P 21 21 21 | 13.8095; 15.6122; 19.5369 90; 90; 90 | 4212.1 | Ding, Linlin; Sui, Xianwei; Gu, Zhenhua Enantioselective Synthesis of Biaryl Atropisomers via Pd/Norbornene-Catalyzed Three-Component Cross-Couplings ACS Catalysis, 2018, 8, 5630 |
| 4515642 | CIF | C25.5 H15 Cl5 O3 | P 1 21 1 | 11.39996; 31.0942; 19.9369 90; 96.7204; 90 | 7018.53 | Ding, Linlin; Sui, Xianwei; Gu, Zhenhua Enantioselective Synthesis of Biaryl Atropisomers via Pd/Norbornene-Catalyzed Three-Component Cross-Couplings ACS Catalysis, 2018, 8, 5630 |
| 4515643 | CIF | C29 H34 Cl N O5 | P 1 21 1 | 8.4142; 14.046; 11.3304 90; 104.324; 90 | 1297.5 | Kuang, Xiao-Kang; Zhu, Jun; Zhou, Li; Wang, Lijia; Wang, Sunewang R.; Tang, Yong Synergetic Tandem Enantiomeric Enrichment in Catalytic Asymmetric Multi-Component Reactions (AMCRs): Highly Enantioselective Construction of Tetracyclic Indolines with Four Continuous Stereocenters ACS Catalysis, 2018, 8, 4991 |
| 4515644 | CIF | C21 H27 N O5 | P 1 21/c 1 | 12.432; 11.174; 14.1728 90; 96.117; 90 | 1957.6 | Kuang, Xiao-Kang; Zhu, Jun; Zhou, Li; Wang, Lijia; Wang, Sunewang R.; Tang, Yong Synergetic Tandem Enantiomeric Enrichment in Catalytic Asymmetric Multi-Component Reactions (AMCRs): Highly Enantioselective Construction of Tetracyclic Indolines with Four Continuous Stereocenters ACS Catalysis, 2018, 8, 4991 |
| 4515645 | CIF | C21 H27 N O5 | P 1 21/c 1 | 8.3767; 12.1262; 39.035 90; 93.093; 90 | 3959.3 | Kuang, Xiao-Kang; Zhu, Jun; Zhou, Li; Wang, Lijia; Wang, Sunewang R.; Tang, Yong Synergetic Tandem Enantiomeric Enrichment in Catalytic Asymmetric Multi-Component Reactions (AMCRs): Highly Enantioselective Construction of Tetracyclic Indolines with Four Continuous Stereocenters ACS Catalysis, 2018, 8, 4991 |
| 4515646 | CIF | C39 H38 Br N O Si2 | P 21 21 21 | 9.6879; 9.8487; 34.927 90; 90; 90 | 3332.5 | Meng, Fei-Fan; Xie, Jia-Hao; Xu, Yun-He; Loh, Teck-Peng Catalytically Asymmetric Synthesis of 1,3-Bis(silyl)propenes via Copper-Catalyzed Double Proto-Silylations of Polar Enynes ACS Catalysis, 2018, 8, 5306 |
| 4515647 | CIF | C15 H21 N O2 S | P 1 21/c 1 | 16.125; 6.8205; 13.1663 90; 96.287; 90 | 1439.33 | Liu, Ruzhang; Ge, Hua; Chen, Kuanwei; Xue, Huaiguo Selectivity in Olefin-Intervened Macrocyclic Ring-Closing Metathesis ACS Catalysis, 2018, 8, 5574 |
| 4515648 | CIF | C30 H42 N2 O4 S2 | P 1 21/n 1 | 19.6621; 8.3363; 19.9464 90; 112.146; 90 | 3028.2 | Liu, Ruzhang; Ge, Hua; Chen, Kuanwei; Xue, Huaiguo Selectivity in Olefin-Intervened Macrocyclic Ring-Closing Metathesis ACS Catalysis, 2018, 8, 5574 |
| 4515649 | CIF | C30 H42 N2 O4 S2 | P n a 21 | 32.802; 8.4124; 10.9145 90; 90; 90 | 3011.8 | Liu, Ruzhang; Ge, Hua; Chen, Kuanwei; Xue, Huaiguo Selectivity in Olefin-Intervened Macrocyclic Ring-Closing Metathesis ACS Catalysis, 2018, 8, 5574 |
| 4515650 | CIF | C13 H17 N O2 S | P 1 21/n 1 | 7.851; 10.524; 15.813 90; 98.263; 90 | 1293 | Liu, Ruzhang; Ge, Hua; Chen, Kuanwei; Xue, Huaiguo Selectivity in Olefin-Intervened Macrocyclic Ring-Closing Metathesis ACS Catalysis, 2018, 8, 5574 |
| 4515651 | CIF | C16 H25 O2 P | P 1 21 1 | 8.589; 5.946; 15.333 90; 100.966; 90 | 768.8 | Smaligo, Andrew J.; Vardhineedi, Sriramurthy; Kwon, Ohyun Carvone-Derived P-Stereogenic Phosphines: Design, Synthesis, and Use in Allene-Imine [3 + 2] Annulation. ACS catalysis, 2018, 8, 5188-5192 |
| 4515652 | CIF | C16 H23 O3 P | P 1 21 1 | 10.2543; 10.9798; 13.7645 90; 90.59; 90 | 1549.67 | Smaligo, Andrew J.; Vardhineedi, Sriramurthy; Kwon, Ohyun Carvone-Derived P-Stereogenic Phosphines: Design, Synthesis, and Use in Allene-Imine [3 + 2] Annulation. ACS catalysis, 2018, 8, 5188-5192 |
| 4515653 | CIF | C25 H18 Cl F3 O2 S | P 21 21 21 | 7.8069; 7.8369; 35.3156 90; 90; 90 | 2160.68 | Maddox, 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 |
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