Crystallography Open Database

Information card for entry 8106718

Preview

Coordinates	8106718.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H33 N O10
Calculated formula	C36 H33 N O10
SMILES	O1C=C(C(=O)c2ccc([O-])cc12)c1ccc(O)cc1.O1COc2c1cc1c(c2)c2[n+](CC1)cc1c(c2)ccc(OC)c1OC.OC.O
Title of publication	Crystal structure of 5,6-Dihydro-9,10-dimethoxybenzo[g]-1,3-benzodioxolo[5,6-a]chinolizinium 3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-olate - methanol - water (1/1/1), C36H33NO10
Authors of publication	Lou, Benyong; Huang, Yali; Zheng, Guocai; Lin, Qi
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	6
Pages of publication	913 - 915
a	14.113 ± 0.007 Å
b	17.883 ± 0.009 Å
c	12.724 ± 0.007 Å
α	90°
β	108.218 ± 0.009°
γ	90°
Cell volume	3050 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1141
Residual factor for significantly intense reflections	0.0788
Weighted residual factors for significantly intense reflections	0.1767
Weighted residual factors for all reflections included in the refinement	0.1967
Goodness-of-fit parameter for all reflections included in the refinement	1.139
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
280819 (current)	2023-02-08	cif/ Adding structures of 8106718 via cif-deposit CGI script.	8106718.cif