Crystallography Open Database

Information card for entry 7221880

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Structure parameters

Formula	C18 H16 N2 O2
Calculated formula	C18 H16 N2 O2
SMILES	c1(c(c(O)n(c2ccccc2)n1)C(=O)c1ccc(cc1)C)C
Title of publication	Conformational behaviour of 3-methyl-4-(4-methylbenzoyl)-1-phenyl-pyrazol-5-one: a sudden story of three desmotrops
Authors of publication	Kurteva, Vanya; Shivatchev, Boris; Petrova, Rosica; Antonov, Liudmil; Lubenov, Lubomir A.; Atanassova, Maria; Simova, Svetlana
Journal of publication	RSC Adv.
Year of publication	2015
a	15.3324 ± 0.0006 Å
b	5.1202 ± 0.0002 Å
c	18.0418 ± 0.0007 Å
α	90°
β	90.979 ± 0.004°
γ	90°
Cell volume	1416.16 ± 0.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0432
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.1008
Weighted residual factors for all reflections included in the refinement	0.1044
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7221880.cif
296814	2024-12-10	Changed data name '_diffrn_reflns_point_group_measured_fraction_ful' to '_diffrn_reflns_point_group_measured_fraction_full' in multiple entries.	7221880.cif
153668	2015-08-26	cif/ Adding structures of 7221880, 7221881, 7221882, 7221883, 7221884, 7221885, 7221886, 7221887, 7221888, 7221889 via cif-deposit CGI script.	7221880.cif