Crystallography Open Database

Information card for entry 1517908

Preview

Coordinates	1517908.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H42 O5
Calculated formula	C30 H42 O5
SMILES	C[C@@]1(C(=O)O)C[C@@H]2[C@H](C1)C[C@@H]1[C@@]2(C)C2=C(C1=O)O[C@@]1([C@@H](C2)CC/C(C)=C/CC(C)(C)C=CC1)C.O
Title of publication	Sterhirsutins A and B, Two New Heterodimeric Sesquiterpenes with a New Skeleton from the Culture of Stereum hirsutum Collected in Tibet Plateau.
Authors of publication	Qi, Qiu-Yue; Bao, Li; Ren, Jin-Wei; Han, Jun-Jie; Zhang, Zong-Yao; Li, Yi; Yao, Yi-Jian; Cao, Rui; Liu, Hong-Wei
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	19
Pages of publication	5092 - 5095
a	12.7999 ± 0.0009 Å
b	27.2648 ± 0.0016 Å
c	7.9116 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2761 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0592
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.0965
Weighted residual factors for all reflections included in the refinement	0.1039
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	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.	1517908.cif
124594	2014-10-06	cif/ Adding structures of 1517908 via cif-deposit CGI script.	1517908.cif