Crystallography Open Database

Information card for entry 1518935

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Structure parameters

Formula	C24 H20 N2 O3
Calculated formula	C24 H20 N2 O3
SMILES	COc1ccc(cc1)c1c(c(C(=O)c2ccccc2)n[nH]1)c1ccc(cc1)OC
Title of publication	Convenient Access to Polyfunctional Pyrazoles via a Highly Efficient and Regioselective Multicomponent Reaction
Authors of publication	Shu, Wen-Ming; Zheng, Kai-Lu; Ma, Jun-Rui; Sun, Hui-Ying; Wang, Mei; Wu, An-Xin
Journal of publication	Organic Letters
Year of publication	2015
Pages of publication	150331121648004
a	6.1686 ± 0.0013 Å
b	16.856 ± 0.004 Å
c	18.745 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1949.1 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0966
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for significantly intense reflections	0.1183
Weighted residual factors for all reflections included in the refinement	0.1433
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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.	1518935.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.	1518935.cif
134551	2015-04-01	cif/ Adding structures of 1518935 via cif-deposit CGI script.	1518935.cif