Crystallography Open Database

Information card for entry 1519876

1519875 << 1519876 >> 1519877

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Coordinates	1519876.cif

Structure parameters

Chemical name	1-Methyl-1H-indazole-3-carboxylic acid
Formula	C9 H8 N2 O2
Calculated formula	C9 H8 N2 O2
SMILES	c12ccccc1c(C(=O)O)nn2C
Title of publication	1-Methyl-1H-indazole-3-carboxylic acid
Authors of publication	Hursthouse, Michael B.; Huth, Susanne. L.; Withnell, J.
Journal of publication	Crystal Structure Report Archive
Year of publication	2007
Pages of publication	284
a	7.4546 ± 0.0004 Å
b	14.7589 ± 0.0009 Å
c	14.8296 ± 0.0007 Å
α	90°
β	94.816 ± 0.003°
γ	90°
Cell volume	1625.82 ± 0.15 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1186
Residual factor for significantly intense reflections	0.0772
Weighted residual factors for significantly intense reflections	0.1413
Weighted residual factors for all reflections included in the refinement	0.1628
Goodness-of-fit parameter for all reflections included in the refinement	1.104
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.	1519876.cif
137209	2015-05-22	cif/ Adding structures of 1519876 via cif-deposit CGI script.	1519876.cif