Crystallography Open Database

Information card for entry 8106642

Preview

Coordinates	8106642.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b] isoquinolin-7-ium 5,7-Dihydroxy-3-(4-hydroxyphenyl) -4H-chromen-4-one methanol solvate
Formula	C37 H35 N O10
Calculated formula	C37 H35 N O10
SMILES	O1C=C(C(=O)c2c(O)cc([O-])cc12)c1ccc(O)cc1.O(C)c1c(OC)ccc2c1c[n+]1c(c2)c2c(CC1)cc(OC)c(OC)c2.OC
Title of publication	Crystal structure of 2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium 5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-olate methanol solvate, C37H35N1O10
Authors of publication	Zhang, Yanjie; 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	4
Pages of publication	681 - 683
a	12.039 ± 0.008 Å
b	12.353 ± 0.009 Å
c	12.938 ± 0.009 Å
α	102.786 ± 0.003°
β	111.865 ± 0.006°
γ	105.173 ± 0.007°
Cell volume	1610.6 ± 1.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.1032
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.1171
Weighted residual factors for all reflections included in the refinement	0.1392
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
280721 (current)	2023-02-01	cif/ Adding structures of 8106642 via cif-deposit CGI script.	8106642.cif