Crystallography Open Database

Information card for entry 8105231

Preview

Coordinates	8105231.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H24 N4 O6
Calculated formula	C20 H24 N4 O6
SMILES	O=C(C)CCCCN1C(=O)c2n(C)cnc2N(C1=O)C.Oc1ccc(cc1)C(=O)O
Title of publication	Crystal structure of 3,7-dimethyl-1-(5-oxohexyl)-3,7-dihydro-1H-purine-2,6-dione 4-hydroxybenzoic acid, C20H24N4O6
Authors of publication	Li, Peizhe; Liu, Lei; Lou, Benyong; Zhan, Hongbing
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2020
Journal volume	235
Journal issue	3
Pages of publication	599 - 600
a	8.2441 ± 0.0005 Å
b	11.6409 ± 0.0006 Å
c	12.0107 ± 0.0009 Å
α	64.328 ± 0.006°
β	70.778 ± 0.006°
γ	86.678 ± 0.004°
Cell volume	976.09 ± 0.13 Å³
Cell temperature	100 ± 10 K
Ambient diffraction temperature	100 ± 10 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0854
Residual factor for significantly intense reflections	0.0671
Weighted residual factors for significantly intense reflections	0.1587
Weighted residual factors for all reflections included in the refinement	0.1702
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
275361 (current)	2022-05-12	cif/ Adding structures of 8105231 via cif-deposit CGI script.	8105231.cif