Crystallography Open Database

Information card for entry 1552651

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Structure parameters

Formula	C29 H42 O7
Calculated formula	C29 H42 O7
SMILES	O=C1C(=C[C@@H]2[C@H]1CC(=C[C@@H]1[C@]2(O)[C@@H]([C@@H](OC(=O)[C@H](CC)C)[C@]2(OC(=O)C(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	7.2498 ± 0.0002 Å
b	12.1481 ± 0.0003 Å
c	15.291 ± 0.0003 Å
α	90°
β	97.248 ± 0.001°
γ	90°
Cell volume	1335.94 ± 0.06 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170.01 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0596
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.1505
Weighted residual factors for all reflections included in the refinement	0.1561
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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.	1552651.cif
222174	2019-11-04	cif/ Adding structures of 1552651 via cif-deposit CGI script.	1552651.cif