Crystallography Open Database

Information card for entry 1508391

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Structure parameters

Formula	C18 H13 Cl N2 O4
Calculated formula	C18 H13 Cl N2 O4
SMILES	c1(ccc(cc1)Cl)C(=O)Oc1cc(C(=O)OC)nn1c1ccccc1
Title of publication	Simple and Efficient One-Pot Synthesis, Spectroscopic Characterization and Crystal Structure of Methyl 5-(4-Chlorobenzoyloxy)-1-phenyl-1H-pyrazole-3-carboxylate
Authors of publication	Khan, Imtiaz; White, Jonathan M.
Journal of publication	Crystals
Year of publication	2012
Journal volume	2
Journal issue	3
Pages of publication	967 - 973
a	6.6491 ± 0.0003 Å
b	7.9627 ± 0.0006 Å
c	30.621 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1621.2 ± 0.3 Å³
Cell temperature	130 ± 0.1 K
Ambient diffraction temperature	130 ± 0.1 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	0.0354
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.0795
Weighted residual factors for all reflections included in the refinement	0.0819
Goodness-of-fit parameter for all reflections included in the refinement	1.122
Diffraction radiation wavelength	0.7107 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.	1508391.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.	1508391.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508391.cif
68963	2012-11-27	cif/ Adding structures of 1508391 via cif-deposit CGI script.	1508391.cif