Crystallography Open Database

Information card for entry 1558624

Preview

Coordinates	1558624.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H25 N3 O9
Calculated formula	C20 H25 N3 O9
SMILES	O[C@H]([C@]12C(=O)N(C[C@H](O)[C@H]1O)CCc1c3c([nH]c1[C@H](C(=O)N)C2)cccc3)C.O.O.O.O
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	8.7009 ± 0.0001 Å
b	11.6468 ± 0.0002 Å
c	42.6723 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	4324.31 ± 0.11 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	0.0477
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.1336
Weighted residual factors for all reflections included in the refinement	0.1344
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation probe	x-ray
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
254410 (current)	2020-07-21	cif/ Adding structures of 1558624 via cif-deposit CGI script.	1558624.cif