Information card for entry 2241125

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 ų
• 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 Fobs: Yes