Crystallography Open Database

Information card for entry 1530390

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Structure parameters

Formula	C29 H44 O4
Calculated formula	C29 H44 O4
SMILES	O[C@@H]1CC[C@@]2([C@H]3C(=CC[C@H]2C1(C)C)[C@]1([C@]2(O[C@@]2([C@@H](C[C@H]2O[C@@H]2C(=O)C)C)CC1)[C@@H](C3)C)C)C
Title of publication	Kadcoccinones A-F, New Biogenetically Related Lanostane-Type Triterpenoids with Diverse Skeletons from Kadsura coccinea.
Authors of publication	Hu, Zheng-Xi; Shi, Yi-Ming; Wang, Wei-Guang; Li, Xiao-Nian; Du, Xue; Liu, Miao; Li, Yan; Xue, Yong-Bo; Zhang, Yong-Hui; Pu, Jian-Xin; Sun, Han-Dong
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	18
Pages of publication	4616 - 4619
a	7.3491 ± 0.0002 Å
b	11.3041 ± 0.0004 Å
c	30.6417 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2545.56 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0421
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.1073
Weighted residual factors for all reflections included in the refinement	0.1084
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
301778 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/53 Each referenced PubChem compound corresponds to the full crystal structure.	1530390.cif
160562	2015-10-06	cif/ Updating files of 1530390, 1530391, 1530392, 1530393 Original log message: Adding full bibliography for 1530390--1530393.cif.	1530390.cif
155477	2015-09-09	cif/ Adding structures of 1530390 via cif-deposit CGI script.	1530390.cif