Crystallography Open Database

Information card for entry 1508372

Preview

Coordinates	1508372.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H9 F N2 O S
Calculated formula	C14 H9 F N2 O S
Title of publication	Synthesis and Crystal Structure of 1-(3-Fluorophenyl)-2-thioxo-2,3-dihydroquinazolin-4(1H)-one
Authors of publication	Saeed, Aamer; Flörke, Ulrich
Journal of publication	Crystals
Year of publication	2011
Journal volume	1
Journal issue	4
Pages of publication	254 - 259
a	22.43 ± 0.004 Å
b	8.1478 ± 0.0016 Å
c	13.522 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2471.2 ± 0.9 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1001
Residual factor for significantly intense reflections	0.0649
Weighted residual factors for significantly intense reflections	0.1439
Weighted residual factors for all reflections included in the refinement	0.1638
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	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.	1508372.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508372.cif
68912	2012-11-24	cif/ Adding structures of 1508372 via cif-deposit CGI script.	1508372.cif