Crystallography Open Database

Information card for entry 8104662

Preview

Coordinates	8104662.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H25 N5 O
Calculated formula	C19 H25 N5 O
SMILES	O=C1N2[C@@H]([C@@H]3[C@H]4N(CCC[C@H]4C2)CCC3)C[C@H](n2ncc(c2)C#N)C1
Title of publication	The crystal structure of 13-(pyrazole-1-yl-4-carbonitrile)-matrine, C19H25N5O
Authors of publication	Li, Jun-Jie; Dong, Fang-Yun; Zou, Qi-Wen; Feng, Yin; Yang, Yu-Tao; Su, Kai-Xuan; Huang, Yong-Fu; Jiang, Xu-Hong; Cheng, Xing-An
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	5
Pages of publication	1047 - 1049
a	16.06 ± 0.0002 Å
b	5.3992 ± 0.0001 Å
c	19.8514 ± 0.0002 Å
α	90°
β	94.26 ± 0.001°
γ	90°
Cell volume	1716.58 ± 0.04 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0393
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0888
Weighted residual factors for all reflections included in the refinement	0.0908
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
273490 (current)	2022-03-07	cif/ Adding structures of 8104662 via cif-deposit CGI script.	8104662.cif