Crystallography Open Database

Information card for entry 1552652

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Structure parameters

Formula	C30 H42 O8
Calculated formula	C30 H42 O8
SMILES	O=C1C(=C[C@@H]2[C@H]1CC(=C[C@@H]1[C@]2(O)[C@@H]([C@@H](OC(=O)/C(=C/C)C)[C@]2(OC(=O)[C@H]([C@H](O)C)C)[C@H]1C2(C)C)C)CO)C
Title of publication	Cytotoxic Tigliane Diterpenoids from Croton damayeshu.
Authors of publication	Cui, Jiao-Jiao; Ji, Kai-Long; Liu, Hong-Chun; Zhou, Bin; Liu, Qun-Fang; Xu, Cheng-Hui; Ding, Jian; Zhao, Jin-Xin; Yue, Jian-Min
Journal of publication	Journal of natural products
Year of publication	2019
Journal volume	82
Journal issue	6
Pages of publication	1550 - 1557
a	26.368 ± 0.005 Å
b	8.2584 ± 0.0015 Å
c	14.127 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3076.3 ± 1 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	169.99 K
Number of distinct elements	3
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	0.1981
Residual factor for significantly intense reflections	0.0973
Weighted residual factors for significantly intense reflections	0.2289
Weighted residual factors for all reflections included in the refinement	0.3019
Goodness-of-fit parameter for all reflections included in the refinement	0.958
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
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.	1552652.cif
222175	2019-11-04	cif/ Adding structures of 1552652 via cif-deposit CGI script.	1552652.cif