Crystallography Open Database

Information card for entry 1513152

Preview

Coordinates	1513152.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H30 O7
Calculated formula	C26 H30 O7
SMILES	O=c1c2c(O[C@@]34C5=C([C@@H](C[C@@H]23)C)[C@H](O[C@H](OC)[C@]5(CC4(C)C)C)OC)c2c(O)cccc2o1
Title of publication	A Botryane Metabolite with a New Hexacyclic Skeleton from an Entomogenous FungusHypocreasp.
Authors of publication	Yuan, Yafei; Feng, Yu; Ren, Fengxia; Niu, Shubin; Liu, Xingzhong; Che, Yongsheng
Journal of publication	Organic Letters
Year of publication	2013
Journal volume	15
Journal issue	23
Pages of publication	6050
a	12.0469 ± 0.0007 Å
b	12.5034 ± 0.001 Å
c	15.3775 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2316.3 ± 0.3 Å³
Cell temperature	99.1 K
Ambient diffraction temperature	99.1 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0337
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0852
Weighted residual factors for all reflections included in the refinement	0.0864
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
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.	1513152.cif
91730	2013-12-13	cif/ Adding structures of 1513152 via cif-deposit CGI script.	1513152.cif