Crystallography Open Database

Information card for entry 8107386

Preview

Coordinates	8107386.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3,5,7-trimethoxy-3',4'-methylenedioxy-flavone
Formula	C19 H16 O7
Calculated formula	C19 H16 O7
SMILES	O1COc2c1cc(C1Oc3c(C(=O)C=1OC)c(OC)cc(OC)c3)cc2
Title of publication	Crystal structure of 3,5,7-trimethoxy-3′,4′-methylenedioxy-flavone, C19H16O7
Authors of publication	Tan, Yong-cui; Li, Ji-Xin; Ye, Jiang-Hai; Zou, Juan; Liu, Ya-Hua
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	2
Pages of publication	175 - 176
a	30.5661 ± 0.0014 Å
b	7.0209 ± 0.0003 Å
c	17.2028 ± 0.0007 Å
α	90°
β	117.342 ± 0.001°
γ	90°
Cell volume	3279.3 ± 0.2 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.094
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1173
Weighted residual factors for all reflections included in the refinement	0.1398
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
284492 (current)	2023-06-16	cif/ Adding structures of 8107386 via cif-deposit CGI script.	8107386.cif