Crystallography Open Database

Information card for entry 7152868

Preview

Coordinates	7152868.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H16 O4
Calculated formula	C10 H16 O4
SMILES	C1(=O)CCC[C@@]2([C@@H]([C@@H](CCC2)O)O)O1.C1(=O)CCC[C@]2([C@H]([C@H](CCC2)O)O)O1
Title of publication	Diastereoselective synthesis of vicinal cis-dihydroxyheterospirocycles by one-pot epoxidation/spirocyclization of C(3)-functionalized cyclohex-2-en-1-ols.
Authors of publication	Yeh, Ming-Chang P; Liang, Chia-Jung; Liu, Cheng-Yuan; Shih, Ya-Fon; Lee, I-Chen; Liu, Hsiang-Fang; Wang, Jeng-Long
Journal of publication	Organic & biomolecular chemistry
Year of publication	2013
Journal volume	11
Journal issue	20
Pages of publication	3393 - 3399
a	9.3155 ± 0.0011 Å
b	19.012 ± 0.002 Å
c	6.3222 ± 0.0007 Å
α	90°
β	118.966 ± 0.002°
γ	90°
Cell volume	979.63 ± 0.19 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0453
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.0993
Weighted residual factors for all reflections included in the refinement	0.1053
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
180314 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/28.	7152868.cif
86206	2013-05-09	cif/ Adding structures of 7152864, 7152865, 7152866, 7152867, 7152868, 7152869, 7152870, 7152871 via cif-deposit CGI script.	7152868.cif