Crystallography Open Database

Information card for entry 4034766

Preview

Coordinates	4034766.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H29 Br N2 O5 S
Calculated formula	C39 H29 Br N2 O5 S
SMILES	Brc1ccc([C@@H]2[C@]3(CC(=O)N(c4c2oc2c4cccc2)S(=O)(=O)c2ccc(cc2)C)c2ccccc2N(C3=O)Cc2ccccc2)cc1
Title of publication	Enantioselective N-Heterocyclic Carbene-Catalyzed Synthesis of Spirocyclic Oxindole-benzofuroazepinones.
Authors of publication	Gao, Zhong-Hua; Chen, Kun-Quan; Zhang, Yan; Kong, Ling-Mei; Li, Yan; Ye, Song
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	24
Pages of publication	15225 - 15235
a	12.4667 ± 0.0003 Å
b	15.7431 ± 0.0003 Å
c	33.5575 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	6586.1 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1517
Residual factor for significantly intense reflections	0.0723
Weighted residual factors for significantly intense reflections	0.1012
Weighted residual factors for all reflections included in the refinement	0.1243
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
226289 (current)	2019-11-11	cif/ Adding structures of 4034766 via cif-deposit CGI script.	4034766.cif