Crystallography Open Database

Information card for entry 7226248

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Structure parameters

Chemical name	1-(2-Bromophenyl)-4,4,6-trimethyl-3,4-dihydropyrimidine-2(1H)-thione
Formula	C13 H15 Br N2 S
Calculated formula	C13 H15 Br N2 S
SMILES	Brc1c(N2C(=S)NC(C=C2C)(C)C)cccc1
Title of publication	A One-pot Multicomponent Facile Synthesis of Dihydropyrimidin-2(1H)-thione Derivatives using Triphenylgermane as a Catalyst and its Binding Pattern Validation
Authors of publication	Andleeb, Sohaila; Imtiaz-ud-Din, Imtiaz-ud-Din; Rauf, Muhammad Khawar; Azam, Syed Sikander; Badshah, Amin; Sadaf, Haseeba; Raheel, Ahmad; Tahir, Muhammad Nawaz; Raza, Saad
Journal of publication	RSC Adv.
Year of publication	2016
a	12.3156 ± 0.0007 Å
b	8.5081 ± 0.0005 Å
c	14.8996 ± 0.0009 Å
α	90°
β	114.046 ± 0.003°
γ	90°
Cell volume	1425.73 ± 0.15 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1158
Residual factor for significantly intense reflections	0.0594
Weighted residual factors for significantly intense reflections	0.1457
Weighted residual factors for all reflections included in the refinement	0.1729
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7226248.cif
185822	2016-08-16	cif/ Adding structures of 7226248, 7226249, 7226250, 7226251, 7226252 via cif-deposit CGI script.	7226248.cif