Crystallography Open Database

Information card for entry 1511846

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Structure parameters

Formula	C35 H42 O8
Calculated formula	C35 H42 O8
SMILES	O=C1[C@H]2C(CCC[C@@]2(C2=CC(=O)C(=CC2=C1c1c2C(=O)C(=C3C(CCC[C@@]3(c2cc(O)c1O)C)(C)C)O)O)C)(C)C.CO
Title of publication	(M)- and (P)-Bicelaphanol A, Dimeric Trinorditerpenes with Promising Neuroprotective Activity fromCelastrus orbiculatus
Authors of publication	Wang, Luo-Yi; Wu, Jian; Yang, Zhuo; Wang, Xu-Jie; Fu, Yan; Liu, Shuang-Zhu; Wang, Hong-Min; Zhu, Wei-Liang; Zhang, Hai-Yan; Zhao, Wei-Min
Journal of publication	Journal of Natural Products
Year of publication	2013
Journal volume	76
Journal issue	4
Pages of publication	745
a	8.4324 ± 0.0002 Å
b	16.6283 ± 0.0003 Å
c	10.8816 ± 0.0002 Å
α	90°
β	96.174 ± 0.001°
γ	90°
Cell volume	1516.93 ± 0.05 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0282
Residual factor for significantly intense reflections	0.0279
Weighted residual factors for significantly intense reflections	0.0864
Weighted residual factors for all reflections included in the refinement	0.087
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
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.	1511846.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1511846.cif
85744	2013-05-07	cif/ Adding structures of 1511846 via cif-deposit CGI script.	1511846.cif