Crystallography Open Database

Information card for entry 1512078

1512077 << 1512078 >> 1512079

Preview

Coordinates	1512078.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H43.5 O1.75
Calculated formula	C25 H42 O
SMILES	[C@H]1([C@H]2[C@H](CCC2=C(CC[C@@H]2[C@@]1(CC[C@]1([C@H]2CC(CC1)(C)C)C)C)C)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	29.5357 ± 0.0003 Å
b	15.7962 ± 0.0002 Å
c	20.0056 ± 0.0002 Å
α	90°
β	96.313 ± 0.001°
γ	90°
Cell volume	9277.05 ± 0.18 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0524
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1309
Weighted residual factors for all reflections included in the refinement	0.134
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
176435 (current)	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.	1512078.cif
87211	2013-07-14	cif/ Adding structures of 1512078 via cif-deposit CGI script.	1512078.cif