Crystallography Open Database

Information card for entry 1552573

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Structure parameters

Formula	C30 H39 N O7
Calculated formula	C30 H39 N O7
SMILES	C1[C@H]2C[C@@H](C[C@]3(CC[C@@]4([C@]5([C@H]([C@]6([C@@H]7CC(=CC(=O)[C@H]7[C@H](C(=O)[C@@H]6[C@@]64CC(=O)OC6)C)C)CO5)O)N13)C)O2)C
Title of publication	Anti-Lymphangiogenic Alkaloids from the Zoanthid <i>Zoanthus vietnamensis</i> Collected in Taiwan.
Authors of publication	Chen, Shu-Rong; Wang, Shih-Wei; Chang, Fang-Rong; Cheng, Yuan-Bin
Journal of publication	Journal of natural products
Year of publication	2019
Journal volume	82
Journal issue	10
Pages of publication	2790 - 2799
a	9.0638 ± 0.0003 Å
b	16.6186 ± 0.0005 Å
c	18.1526 ± 0.0006 Å
α	90°
β	101.326 ± 0.002°
γ	90°
Cell volume	2681.04 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0415
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.1112
Weighted residual factors for all reflections included in the refinement	0.1129
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
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.	1552573.cif
222094	2019-11-04	cif/ Adding structures of 1552573 via cif-deposit CGI script.	1552573.cif