Crystallography Open Database

Information card for entry 2311300

Preview

Coordinates	2311300.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Ethyl 4-(2-fluorophenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate
Formula	C14 H15 F N2 O2 S
Calculated formula	C14 H15 F N2 O2 S
SMILES	S=C1NC(=C(C(=O)OCC)C(N1)c1ccccc1F)C
Title of publication	Crystal structure of ethyl 4-(2-fluoro-phen-yl)-6-methyl-2-sulfanyl-idene-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.
Authors of publication	Krishnamurthy, M. S.; Begum, Noor Shahina
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2015
Journal volume	71
Journal issue	Pt 10
Pages of publication	o699 - 700
a	8.9298 ± 0.0006 Å
b	11.587 ± 0.0008 Å
c	15.7459 ± 0.0011 Å
α	100.94 ± 0.002°
β	104.804 ± 0.002°
γ	98.153 ± 0.002°
Cell volume	1515.12 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.12
Residual factor for significantly intense reflections	0.0746
Weighted residual factors for significantly intense reflections	0.2087
Weighted residual factors for all reflections included in the refinement	0.2281
Goodness-of-fit parameter for all reflections included in the refinement	0.982
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
245773 (current)	2019-12-25	cif/ Adding structures of 2311300 via cif-deposit CGI script.	2311300.cif