Crystallography Open Database

Information card for entry 2238624

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Structure parameters

Chemical name	<i>N</i>-(4-Acetyl-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5-yl)-<i>N</i>-methyl-2-(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)benzamide
Formula	C29 H25 N5 O3
Calculated formula	C29 H25 N5 O3
SMILES	O=C(c1ccccc1n1c(C)nc2c(c1=O)cccc2)N(c1n(nc(c1C(=O)C)C)c1ccccc1)C
Title of publication	<i>N</i>-(4-Acetyl-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5-yl)-<i>N</i>-methyl-2-(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)benzamide
Authors of publication	Meneghetti, Fiorella; Maggio, Benedetta
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	o1582
a	8.617 ± 0.004 Å
b	20.438 ± 0.005 Å
c	15.038 ± 0.005 Å
α	90°
β	106.27 ± 0.02°
γ	90°
Cell volume	2542.3 ± 1.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.2675
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.0787
Weighted residual factors for all reflections included in the refinement	0.1196
Goodness-of-fit parameter for all reflections included in the refinement	0.92
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
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2238624.cif
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238624.cif
89566	2013-11-06	cif/ Adding structures of 2238624 via cif-deposit CGI script.	2238624.cif