Crystallography Open Database

Information card for entry 8106066

Preview

Coordinates	8106066.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H17 N3 O S
Calculated formula	C13 H17 N3 O S
SMILES	S=C1Nc2ccccc2C(=O)N1CCCN(C)C
Title of publication	Crystal structure of 3-(3-dimethylaminopropyl)-2,3-dihydro-2-thioxoquinazolin-4(1H)-one, C13H17N3OS
Authors of publication	Yang, Peng; Yan, Ling-Ling; Cai, Hong-Xin
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	233
Journal issue	1
Pages of publication	117 - 118
a	9.3721 ± 0.0009 Å
b	15.3783 ± 0.0014 Å
c	9.1684 ± 0.0009 Å
α	90°
β	96.698 ± 0.002°
γ	90°
Cell volume	1312.4 ± 0.2 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0517
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0765
Weighted residual factors for all reflections included in the refinement	0.0826
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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