Information card for entry 8103289

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 ų
• 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 Fobs: No