Crystallography Open Database

Information card for entry 1552653

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Structure parameters

Formula	C25 H34 O6
Calculated formula	C25 H34 O6
SMILES	O=C1C(=C[C@@H]2[C@H]1CC(=C[C@@H]1[C@]2(O)[C@@H]([C@@H](O)[C@]2(OC(=O)[C@H](CC)C)[C@H]1C2(C)C)C)C=O)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	9.4458 ± 0.0002 Å
b	9.5339 ± 0.0002 Å
c	24.499 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2206.27 ± 0.08 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	169.97 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	0.0387
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0992
Weighted residual factors for all reflections included in the refinement	0.0995
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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.	1552653.cif
222176	2019-11-04	cif/ Adding structures of 1552653 via cif-deposit CGI script.	1552653.cif