Crystallography Open Database

Information card for entry 7117468

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Structure parameters

Chemical name	lcy-Q-103
Formula	C35 H36 Br N3 O3 S
Calculated formula	C35 H36 Br N3 O3 S
SMILES	Brc1ccc(/C(=N/NS(=O)(=O)c2ccc(C)cc2)C[C@@H](c2n(C(C)C)c3c(c2C)cccc3)c2ccc(OC)cc2)cc1
Title of publication	Organocatalytic asymmetric reaction of indol-2-yl carbinols with enamides: synthesis of chiral 2-indole-substituted 1,1-diarylalkanes
Authors of publication	Chao-You Liu; Fu-She Han
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	11844
a	9.4805 ± 0.0011 Å
b	15.3417 ± 0.0019 Å
c	11.8162 ± 0.0014 Å
α	90°
β	111.93 ± 0.002°
γ	90°
Cell volume	1594.3 ± 0.3 Å³
Cell temperature	293 ± 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	0.0557
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1073
Weighted residual factors for all reflections included in the refinement	0.1363
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7117468.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7117468.cif
148151	2015-07-12	cif/ Adding structures of 7117468 via cif-deposit CGI script.	7117468.cif