Crystallography Open Database

Information card for entry 1519813

1519812 << 1519813 >> 1519814

Preview

Coordinates	1519813.cif
External links	PubChem

Structure parameters

Formula	C11 H12 N2 O
Calculated formula	C11 H12 N2 O
SMILES	c1(cc(c2ccccc2)nn1C)CO
Title of publication	(1-Methyl-3-phenyl-1H-pyrazol-5-yl)methanol
Authors of publication	Huth, Susanne L.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2007
Pages of publication	364
a	6.5384 ± 0.0009 Å
b	7.6439 ± 0.001 Å
c	18.418 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	920.5 ± 0.2 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	0.1113
Residual factor for significantly intense reflections	0.0608
Weighted residual factors for significantly intense reflections	0.1241
Weighted residual factors for all reflections included in the refinement	0.142
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519813.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.	1519813.cif
137115	2015-05-21	cif/ Adding structures of 1519813 via cif-deposit CGI script.	1519813.cif