Crystallography Open Database

Information card for entry 1508395

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Structure parameters

Formula	C11 H10 N2 O3
Calculated formula	C11 H10 N2 O3
SMILES	Oc1n(nc(c1)C(=O)OC)c1ccccc1
Title of publication	One-Pot Synthesis and Crystal Structure of Methyl 5-Hydroxy-1-phenyl-1H-pyrazole-3-carboxylate
Authors of publication	Saeed, Aamer; Arshad, Ifzan; Florke, Ulrich
Journal of publication	Crystals
Year of publication	2012
Journal volume	2
Journal issue	3
Pages of publication	1248 - 1252
a	9.5408 ± 0.0016 Å
b	9.5827 ± 0.0016 Å
c	11.58 ± 0.002 Å
α	90°
β	105.838 ± 0.003°
γ	90°
Cell volume	1018.5 ± 0.3 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0553
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.1021
Weighted residual factors for all reflections included in the refinement	0.1098
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1508395.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508395.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508395.cif
68967	2012-11-28	cif/ Adding structures of 1508395 via cif-deposit CGI script.	1508395.cif