Crystallography Open Database

Information card for entry 8107026

Preview

Coordinates	8107026.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H20 N2 O5
Calculated formula	C19 H20 N2 O5
SMILES	OC1N(C)C(=O)N(C)C(=O)C=1[C@H](C1C(=O)CCCC=1O)c1ccccc1
Title of publication	Crystal structure of 6-hydroxy-5-((2-hydroxy-6-oxocyclohex-1-en-1-yl)(phenyl)methyl)-1,3-dimethylpyrimidine-2,4(1H,3H)-dione, C19H20N2O5
Authors of publication	Barakat, Assem; Al-Majid, Abdullah Mohammed; Ali, M.; Ghabbour, Hazem A.; Al-Marashdah, M.S.; Siddiqui, Mohammed Rafiq
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	3
Pages of publication	849 - 851
a	10.392 ± 0.0006 Å
b	10.7709 ± 0.0008 Å
c	14.881 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	1665.6 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0941
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.0934
Weighted residual factors for all reflections included in the refinement	0.1068
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
282380 (current)	2023-04-05	cif/ Adding structures of 8107026 via cif-deposit CGI script.	8107026.cif