Crystallography Open Database

Information card for entry 7112049

7112048 << 7112049 >> 7112050

Preview

Coordinates	7112049.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H12 Br N O
Calculated formula	C17 H12 Br N O
SMILES	Brc1c2c(cccc2)n2c1C(=O)C[C@H]2c1ccccc1
Title of publication	Enantioselective hydroacylation of N-vinylindole-2-carboxaldehydes
Authors of publication	Avipsa Ghosh; Levi M. Stanley
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	2765
a	5.1024 ± 0.0005 Å
b	12.3099 ± 0.0012 Å
c	22.118 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1389.2 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0263
Residual factor for significantly intense reflections	0.0218
Weighted residual factors for significantly intense reflections	0.0503
Weighted residual factors for all reflections included in the refinement	0.0514
Goodness-of-fit parameter for all reflections included in the refinement	0.999
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7112049.cif
180234	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/20.	7112049.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7112049.cif
103495	2014-03-05	cif/ Adding structures of 7112049 via cif-deposit CGI script.	7112049.cif