Crystallography Open Database

Information card for entry 1519804

1519803 << 1519804 >> 1519805

Preview

Coordinates	1519804.cif

Structure parameters

Formula	C10 H9 N O2
Calculated formula	C10 H9 N O2
SMILES	C(=O)(c1cc2c(ccn2C)cc1)O
Title of publication	1-Methyl-1H-indole-6-carboxylic acid
Authors of publication	Huth, Susanne L.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2007
Pages of publication	368
a	7.3989 ± 0.0003 Å
b	11.2007 ± 0.0004 Å
c	20.2402 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1677.36 ± 0.11 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
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	0.0678
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.1091
Weighted residual factors for all reflections included in the refinement	0.1212
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
176428 (current)	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.	1519804.cif
137106	2015-05-21	cif/ Adding structures of 1519804 via cif-deposit CGI script.	1519804.cif