Crystallography Open Database

Information card for entry 8106851

Preview

Coordinates	8106851.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 F N3 O S
Calculated formula	C16 H16 F N3 O S
SMILES	S(c1[nH]c(=O)c(C#N)c(n1)CC(C)C)Cc1ccc(F)cc1
Title of publication	Crystal structure of 2-[(4-fluorobenzyl)sulfanyl]-4-(2-methylpropyl)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile, C16H16FN3OS
Authors of publication	El-Emam, Ali A.; Ghabbour, Hazem A.; Al-Deeb, Omar A.; Abdelbaky, Mohammed S. M.; García-Granda, Santiago
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	1
Pages of publication	285 - 287
a	5.6885 ± 0.0003 Å
b	9.4378 ± 0.0004 Å
c	15.0736 ± 0.0007 Å
α	84.037 ± 0.004°
β	81.442 ± 0.004°
γ	74.271 ± 0.004°
Cell volume	768.56 ± 0.07 Å³
Cell temperature	100.3 ± 0.7 K
Ambient diffraction temperature	100.3 ± 0.7 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0581
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.1363
Weighted residual factors for all reflections included in the refinement	0.143
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
281685 (current)	2023-03-07	cif/ Adding structures of 8106851 via cif-deposit CGI script.	8106851.cif