Crystallography Open Database

Information card for entry 8106282

Preview

Coordinates	8106282.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 N2 O6
Calculated formula	C20 H22 N2 O6
SMILES	O=C1N(C)C(=O)N(C)C(O)=C1C(C1=C(O)CCCC1=O)c1ccc(OC)cc1
Title of publication	Crystal structure of 6-hydroxy-5-((2-hydroxy-6-oxocyclohex-1-en-1-yl)(4-methoxyphenyl)methyl)-1,3-dimethylpyrimidine-2,4(1H,3H)-dione, C20H22N2O6
Authors of publication	Altowyan, Mezna Saleh; Ali, M.; Soliman, Saied M.; Naser, Almoqbl A.; Al-Majid, Abdullah Mohammed; Barakat, Assem
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	233
Journal issue	4
Pages of publication	747 - 749
a	8.6657 ± 0.0006 Å
b	18.6201 ± 0.0014 Å
c	22.3583 ± 0.0018 Å
α	90°
β	91.808 ± 0.003°
γ	90°
Cell volume	3605.9 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.1226
Residual factor for significantly intense reflections	0.0671
Weighted residual factors for significantly intense reflections	0.1494
Weighted residual factors for all reflections included in the refinement	0.1765
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
279603 (current)	2022-11-28	cif/ Adding structures of 8106282 via cif-deposit CGI script.	8106282.cif