Crystallography Open Database

Information card for entry 1517907

Preview

Coordinates	1517907.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H42 O4
Calculated formula	C30 H42 O4
SMILES	C(=O)([C@@]1(C[C@@H]2[C@H](C1)C[C@H]1C(=O)C3=C(C[C@H]4[C@](C/C=C/C(C)(C/C=C(/CC4)C)C)(C)O3)[C@@]21C)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	7.6582 ± 0.0004 Å
b	6.5979 ± 0.0003 Å
c	26.7169 ± 0.0014 Å
α	90°
β	96.346 ± 0.002°
γ	90°
Cell volume	1341.68 ± 0.12 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	0.0542
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.1013
Weighted residual factors for all reflections included in the refinement	0.1074
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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.	1517907.cif
124593	2014-10-06	cif/ Adding structures of 1517907 via cif-deposit CGI script.	1517907.cif