Crystallography Open Database

Information card for entry 7119754

7119753 << 7119754 >> 7119755

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Coordinates	7119754.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H27 Br N2 O4
Calculated formula	C29 H27 Br N2 O4
SMILES	Brc1ccc(C[C@H]2C(=O)N([C@]32c2ccccc2N(C3=O)Cc2ccccc2)C(=O)OC(C)(C)C)cc1.Brc1ccc(C[C@@H]2C(=O)N([C@@]32c2ccccc2N(C3=O)Cc2ccccc2)C(=O)OC(C)(C)C)cc1
Title of publication	Enantioselective [2+2] annulation of simple aldehydes with isatin-derived ketimines via oxidative N-heterocyclic carbene catalysis.
Authors of publication	Xu, Jianfeng; Yuan, Shiru; Peng, Jingyi; Miao, Maozhong; Chen, Zhengkai; Ren, Hongjun
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2017
Journal volume	53
Journal issue	24
Pages of publication	3430 - 3433
a	11.8785 ± 0.0007 Å
b	16.1043 ± 0.0011 Å
c	27.3233 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	5226.8 ± 0.6 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0841
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.1084
Weighted residual factors for all reflections included in the refinement	0.1187
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
194933 (current)	2017-04-05	cif/ Updating files of 7119754 Original log message: Adding full bibliography for 7119754.cif.	7119754.cif
194017	2017-03-07	cif/ Adding structures of 7119754 via cif-deposit CGI script.	7119754.cif