Crystallography Open Database

Information card for entry 8106754

Preview

Coordinates	8106754.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H31 N3 O2
Calculated formula	C23 H31 N3 O2
SMILES	N12CCC[C@@H]3[C@H]1[C@H](CCC2)[C@H]1C[C@@H](CC(=O)N1C3)n1ccc2ccccc12.O
Title of publication	The crystal structure of the Matrine derivative: 12-(1H-indol-1-yl)dodecahydro-1H,5H,10H-dipyrido[2,1-f:3′,2′,1′-ij][1,6]naphthyridin-10-one hydrate, C23H29N3O
Authors of publication	Xing-An, Cheng; Zhan-Mei, Liu; Wei-Xin, Liang; Bo, Wu; Xu-Hong, Jiang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	6
Pages of publication	1017 - 1019
a	8.6213 ± 0.0001 Å
b	18.2577 ± 0.0001 Å
c	25.6873 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	4043.31 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0318
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0793
Weighted residual factors for all reflections included in the refinement	0.0807
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
280858 (current)	2023-02-13	cif/ Adding structures of 8106754 via cif-deposit CGI script.	8106754.cif