Crystallography Open Database

Information card for entry 4026870

Preview

Coordinates	4026870.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H18 O2
Calculated formula	C11 H18 O2
SMILES	O[C@H]1C[C@H]2[C@](C(=O)CC2)([C@H](C1)C)C.O=C1[C@@]2([C@@H](C[C@@H](O)C[C@H]2C)CC1)C
Title of publication	Stereoselective Total Synthesis of (\±)-Peribysin E
Authors of publication	Hung-Yi Lee; Chin-Kang Sha
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	598 - 605
a	8.9673 ± 0.0002 Å
b	18.5999 ± 0.0004 Å
c	24.5171 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	4089.23 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0624
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.1153
Weighted residual factors for all reflections included in the refinement	0.1473
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
178447 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/68.	4026870.cif
109188	2014-04-09	Fixing wrong formulae and Z values	4026870.cif
80924	2013-04-11	cif/ Adding structures of 4026870 via cif-deposit CGI script.	4026870.cif