Crystallography Open Database

Information card for entry 1562349

Preview

Coordinates	1562349.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H16 N2
Calculated formula	C17 H16 N2
SMILES	c1(cc2ccccc2[nH]1)c1cc2CCCCc2cn1
Title of publication	Gelstriamine A, a Triamino Monoterpene Indole Alkaloid with a Caged 6/5/7/6/6/5 Scaffold and Analgesic Alkaloids from <i>Gelsemium elegans</i> Stems.
Authors of publication	Jin, Pengfei; Zhan, Guanqun; Zheng, Guijuan; Liu, Junjun; Peng, Xiang; Huang, Lang; Gao, Biao; Yuan, Xinghua; Yao, Guangmin
Journal of publication	Journal of natural products
Year of publication	2021
Journal volume	84
Journal issue	4
Pages of publication	1326 - 1334
a	15.9907 ± 0.0002 Å
b	11.3667 ± 0.0001 Å
c	15.9469 ± 0.0002 Å
α	90°
β	114.149 ± 0.001°
γ	90°
Cell volume	2644.87 ± 0.06 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 K
Number of distinct elements	3
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	0.038
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0871
Weighted residual factors for all reflections included in the refinement	0.0884
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
264809 (current)	2021-05-04	cif/ Adding structures of 1562349 via cif-deposit CGI script.	1562349.cif