Crystallography Open Database

Information card for entry 8107024

Preview

Coordinates	8107024.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H19 N O3 S
Calculated formula	C18 H19 N O3 S
SMILES	S(=C(C(=O)c1ccccc1)C(=O)Nc1ccc(OC)cc1)(C)C
Title of publication	Crystal structure of 5-((4-bromophenyl)(2-hydroxy-6-oxocyclohex-1-en-1-yl)methyl)-6-hydroxy-1,3-dimethylpyrimidine-2,4(1H,3H)-dione, C19H19BrN2O5
Authors of publication	Barakat, Assem; Ali, M.; Al-Majid, Abdullah Mohammed; Islam, Mohammad Shahidul; Ghabbour, Hazem A.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	3
Pages of publication	843 - 845
a	7.71 ± 0.002 Å
b	5.701 ± 0.002 Å
c	19.053 ± 0.006 Å
α	90°
β	99.031 ± 0.006°
γ	90°
Cell volume	827.1 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0449
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.0835
Weighted residual factors for all reflections included in the refinement	0.0885
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
282378 (current)	2023-04-05	cif/ Adding structures of 8107024 via cif-deposit CGI script.	8107024.cif