Crystallography Open Database

Information card for entry 8106800

Preview

Coordinates	8106800.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H14 O7
Calculated formula	C17 H14 O7
SMILES	c1(c(cc(C2=C(C(=O)c3c(cc(cc3O)OC)O2)OC)cc1)O)O
Title of publication	Crystal structure of 3′,4′,5-trihydroxy-3,7-dimethoxyflavone, C17H14O7
Authors of publication	Brito, Iván; Simirgiotis, Mario; Jerz, Gerold; Werner, Miriam Rodríguez; Bórques, Jorge; Winterhalter, Peter; Cárdenas, Alejandro
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	1
Pages of publication	113 - 115
a	11.667 ± 0.0004 Å
b	11.3338 ± 0.0004 Å
c	11.6415 ± 0.0004 Å
α	90°
β	110.269 ± 0.001°
γ	90°
Cell volume	1444.05 ± 0.09 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	3
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	0.0531
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0926
Weighted residual factors for all reflections included in the refinement	0.1005
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
281230 (current)	2023-03-02	cif/ Adding structures of 8106800 via cif-deposit CGI script.	8106800.cif