Crystallography Open Database

Information card for entry 2241125

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Structure parameters

Chemical name	(±)-(7<i>RS</i>,8<i>SR</i>)-7-Methyl-1,4-dioxaspiro[4.5]decane-7,8-diol
Formula	C9 H16 O4
Calculated formula	C9 H16 O4
SMILES	O1CCOC21C[C@@]([C@H](CC2)O)(C)O.O1CCOC21C[C@]([C@@H](CC2)O)(C)O
Title of publication	Crystal structure of (±)-(7<i>RS</i>,8<i>SR</i>)-7-methyl-1,4-dioxaspiro[4.5]decane-7,8-diol
Authors of publication	Oishi, Takeshi; Yamamoto, Hiroaki; Sugai, Tomoya; Fukaya, Keisuke; Yamaguchi, Yu; Watanabe, Ami; Sato, Takaaki; Chida, Noritaka
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	10
Pages of publication	1181 - 1184
a	7.7403 ± 0.0005 Å
b	18.1498 ± 0.0011 Å
c	6.7335 ± 0.0005 Å
α	90°
β	103.281 ± 0.002°
γ	90°
Cell volume	920.66 ± 0.11 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0596
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.0811
Weighted residual factors for all reflections included in the refinement	0.0916
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181912 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/11.	2241125.cif 2241125.hkl
158376	2015-09-26	cif/ hkl/ Adding structures of 2241125 via cif-deposit CGI script.	2241125.cif 2241125.hkl