Crystallography Open Database

Information card for entry 4129381

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Structure parameters

Formula	C16 H12 Br N O
Calculated formula	C16 H12 Br N O
SMILES	Brc1ccc2N3[C@@](Cc2c1)(C)c1ccccc1C3=O
Title of publication	Enantioselective Arylative Dearomatization of Indoles via Pd-Catalyzed Intramolecular Reductive Heck Reactions.
Authors of publication	Shen, Chong; Liu, Ren-Rong; Fan, Ren-Jie; Li, Ying-Long; Xu, Teng-Fei; Gao, Jian-Rong; Jia, Yi-Xia
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	15
Pages of publication	4936 - 4939
a	7.2122 ± 0.0003 Å
b	13.7043 ± 0.0005 Å
c	27.1641 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2684.85 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0882
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1138
Weighted residual factors for all reflections included in the refinement	0.1413
Goodness-of-fit parameter for all reflections included in the refinement	0.839
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4129381.cif
240106	2019-11-25	cif/ Adding structures of 4129381 via cif-deposit CGI script.	4129381.cif