Crystallography Open Database

Information card for entry 7225563

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Structure parameters

Formula	C21 H29 N3 O3
Calculated formula	C21 H29 N3 O3
SMILES	O=C1O[C@@H]2[C@]3(Nc4c([C@@]53CCN3CCC[C@@](C2)(CC)[C@H]53)cccc4)N1.OC
Title of publication	Winchinines A and B, two unusual monoterpene indole alkaloids with a third nitrogen atom from Winchia calophylla
Authors of publication	Li, Yu-Ting; Gao, Xian-Da; Zhang, Wei; Huang, Xiao-Jun; Zhang, Dongmei; Jiang, Renwang; Wang, Lei; Zhang, Xiaoqi; Ye, Wen-Cai
Journal of publication	RSC Adv.
Year of publication	2016
a	7.896 ± 0.001 Å
b	8.4207 ± 0.0007 Å
c	14.3158 ± 0.0016 Å
α	80.843 ± 0.008°
β	81.536 ± 0.01°
γ	89.868 ± 0.008°
Cell volume	929.27 ± 0.18 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0609
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for significantly intense reflections	0.154
Weighted residual factors for all reflections included in the refinement	0.1607
Goodness-of-fit parameter for all reflections included in the refinement	1.117
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7225563.cif
183530	2016-06-16	cif/ Adding structures of 7225563 via cif-deposit CGI script.	7225563.cif