Crystallography Open Database

Information card for entry 1558623

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Structure parameters

Formula	C20 H20 N2 O3
Calculated formula	C20 H20 N2 O3
SMILES	O1C(=O)[C@H]([C@]23[C@]41N(CC=C2)CC[C@]14c2c(NC(=O)[C@H]1C3)cccc2)C
Title of publication	Structurally Diverse Indole Alkaloids with Vasorelaxant Activity from Melodinus hemsleyanus
Authors of publication	Zhang, Jian; Liu, Zhi-Wen; Li, Yong; Wei, Cui-Jie; Xie, Jing; Yuan, Meng-Fei; Zhang, Dong-Mei; Ye, Wen-Cai; Zhang, Xiao-Qi
Journal of publication	Journal of Natural Products
Year of publication	2020
a	7.6535 ± 0.0003 Å
b	13.7374 ± 0.0005 Å
c	31.5932 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	3321.7 ± 0.2 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.1013
Residual factor for significantly intense reflections	0.0951
Weighted residual factors for significantly intense reflections	0.2315
Weighted residual factors for all reflections included in the refinement	0.235
Goodness-of-fit parameter for all reflections included in the refinement	1.1
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1558623.cif
254409	2020-07-21	cif/ Adding structures of 1558623 via cif-deposit CGI script.	1558623.cif