Crystallography Open Database

Information card for entry 7227677

Preview

Coordinates	7227677.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H15 Cl N2 S
Calculated formula	C13 H15 Cl N2 S
SMILES	S=C1NC(C=C(N1c1ccccc1Cl)C)(C)C
Title of publication	Close insight into the nature of intermolecular interactions in dihydropyrimidine-2(1H)-thione derivatives
Authors of publication	Saeed, Aamer; Flörke, Ulrich; Fantoni, Adolfo; Khurshid, Asma; Pérez, Hiram; Erben, Mauricio F.
Journal of publication	CrystEngComm
Year of publication	2017
Journal volume	19
Journal issue	11
Pages of publication	1495
a	14.214 ± 0.002 Å
b	9.8017 ± 0.0014 Å
c	19.392 ± 0.003 Å
α	90°
β	95.548 ± 0.004°
γ	90°
Cell volume	2689.1 ± 0.7 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	5
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	0.08
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.1064
Weighted residual factors for all reflections included in the refinement	0.1149
Goodness-of-fit parameter for all reflections included in the refinement	0.934
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
195042 (current)	2017-04-05	cif/ Updating files of 7227677, 7227678, 7227679, 7227680 Original log message: Adding full bibliography for 7227677--7227680.cif.	7227677.cif
192046	2017-02-14	cif/ Adding structures of 7227677, 7227678, 7227679, 7227680 via cif-deposit CGI script.	7227677.cif