Crystallography Open Database

Information card for entry 1508366

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Structure parameters

Formula	C15 H12 N2 O2 S
Calculated formula	C15 H12 N2 O2 S
SMILES	S=C1Nc2c(C(=O)N1c1ccc(OC)cc1)cccc2
Title of publication	Synthesis and Crystal Structure of 3-(4-Methoxyphenyl)-2-thioxo-2,3-dihydroquinazolin-4(1H)-one
Authors of publication	Saeed, Aamer; ul Mahmood, Shams; Ishida, H.
Journal of publication	Crystals
Year of publication	2011
Journal volume	1
Journal issue	3
Pages of publication	171 - 177
a	9.9349 ± 0.0008 Å
b	6.3377 ± 0.0005 Å
c	10.5783 ± 0.001 Å
α	90°
β	97.752 ± 0.003°
γ	90°
Cell volume	659.97 ± 0.1 Å³
Cell temperature	180 ± 1 K
Ambient diffraction temperature	180 ± 1 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0271
Residual factor for significantly intense reflections	0.0266
Weighted residual factors for significantly intense reflections	0.0702
Weighted residual factors for all reflections included in the refinement	0.0704
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	0.71075 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.	1508366.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.	1508366.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508366.cif
68799	2012-11-20	cif/ Adding structures of 1508366 via cif-deposit CGI script.	1508366.cif