Crystallography Open Database

Information card for entry 7156011

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Structure parameters

Formula	C22 H28 Br N O2 S
Calculated formula	C22 H28 Br N O2 S
SMILES	Brc1ccccc1[C@](C)(C=C)[C@@H](c1ccc(cc1)OC)NS(C(C)(C)C)=O
Title of publication	Highly efficient asymmetric construction of novel indolines and tetrahydroquinoline derivatives via aza-Barbier/C-N coupling reaction.
Authors of publication	Guo, Tao; Yuan, Bin-Hua; Liu, Wen-Jie
Journal of publication	Organic & biomolecular chemistry
Year of publication	2017
Journal volume	16
Journal issue	1
Pages of publication	57 - 61
a	18.851 ± 0.005 Å
b	6.6457 ± 0.0019 Å
c	20.17 ± 0.006 Å
α	90°
β	114.181 ± 0.003°
γ	90°
Cell volume	2305.1 ± 1.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0702
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.102
Weighted residual factors for all reflections included in the refinement	0.1306
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7156011.cif
230641	2019-11-17	cif/ Updating files of 7156009, 7156010, 7156011 Original log message: Adding full bibliography for 7156009--7156011.cif.	7156011.cif
203966	2017-12-05	cif/ Adding structures of 7156009, 7156010, 7156011 via cif-deposit CGI script.	7156011.cif