Crystallography Open Database

Information card for entry 8103289

Preview

Coordinates	8103289.cif

Structure parameters

Chemical name	(3S,Z)-3-hydroxy-3,6-dimethyl-2-(3-methylbutylidene)-3,3a,7,7a- tetrahydrobenzofuran-4(2H)-one
Formula	C15 H22 O3
Calculated formula	C15 H22 O3
Title of publication	Crystal structure of (3S,Z)-3-hydroxy-3,6-dimethyl-2-(3-methylbutylidene)-3,3a,7,7a-tetrahydrobenzofuran-4(2H)-one, C15H22O3
Authors of publication	Hubiao Fang; Lei Chen; Nianyu Huang; Junzhi Wang; Zhaojiang Liao
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2012
Journal volume	227
Journal issue	1
Pages of publication	87
a	6.9826 ± 0.0017 Å
b	9.271 ± 0.003 Å
c	24.155 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	1563.7 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.1033
Residual factor for significantly intense reflections	0.0894
Weighted residual factors for significantly intense reflections	0.26
Weighted residual factors for all reflections included in the refinement	0.2848
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176728 (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 8.	8103289.cif
52254	2012-04-09	../uploads/cif-deposit/cod/cif Adding structures of 8103289 via cif-deposit CGI script.	8103289.cif