Crystallography Open Database

Information card for entry 1513358

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Structure parameters

Formula	C32.5 H52.5 Cl7.5 O3
Calculated formula	C32.5 H52.5 Cl7.5 O3
SMILES	OC(=O)[C@H]([C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@H](C1(C)C)O)C)C.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl
Title of publication	Lupane Triterpenoids from the Stems of Euonymus carnosus.
Authors of publication	Zhou, Jian; Li, Chuang-Jun; Yang, Jing-Zhi; Ma, Jie; Li, Yan; Bao, Xiu-Qi; Chen, Xiao-Guang; Zhang, Dan; Zhang, Dong-Ming
Journal of publication	Journal of natural products
Year of publication	2014
Journal volume	77
Journal issue	2
Pages of publication	276 - 284
a	10.7324 ± 0.0005 Å
b	23.7833 ± 0.0014 Å
c	28.8248 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	7357.6 ± 0.6 Å³
Cell temperature	98.9 K
Ambient diffraction temperature	98.9 K
Number of distinct elements	4
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	0.0796
Residual factor for significantly intense reflections	0.0636
Weighted residual factors for significantly intense reflections	0.1512
Weighted residual factors for all reflections included in the refinement	0.1659
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1513358.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1513358.cif
104233	2014-03-10	cif/ Adding structures of 1513358 via cif-deposit CGI script.	1513358.cif