Crystallography Open Database

Information card for entry 1512079

1512078 << 1512079 >> 1512080

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Structure parameters

Formula	C25 H42 O2
Calculated formula	C25 H42 O2
SMILES	[C@H]1([C@H]2[C@H]([C@@H](CC2=C(CC[C@@H]2[C@@]1(CC[C@]1([C@H]2CC(CC1)(C)C)C)C)C)O)C)O
Title of publication	Asperterpenols A and B, New Sesterterpenoids Isolated from a Mangrove Endophytic FungusAspergillussp. 085242
Authors of publication	Xiao, Ze’en; Huang, Huarong; Shao, Changlun; Xia, Xuekui; Ma, Lin; Huang, Xishan; Lu, Yongjun; Lin, Yongcheng; Long, Yuhua; She, Zhigang
Journal of publication	Organic Letters
Year of publication	2013
Journal volume	15
Journal issue	10
Pages of publication	2522
a	12.6439 ± 0.0003 Å
b	6.8702 ± 0.0002 Å
c	13.2201 ± 0.0004 Å
α	90°
β	97.454 ± 0.002°
γ	90°
Cell volume	1138.67 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.063
Residual factor for significantly intense reflections	0.0595
Weighted residual factors for significantly intense reflections	0.1499
Weighted residual factors for all reflections included in the refinement	0.154
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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.	1512079.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.	1512079.cif
87212	2013-07-14	cif/ Adding structures of 1512079 via cif-deposit CGI script.	1512079.cif