Information card for entry 2221551

Structure parameters

• Chemical name: (1S,5R)-1-(3,4-dichlorophenyl)-3-oxabicyclo[3.1.0]hexan-2-one
• Formula: C11 H8 Cl2 O2
• Calculated formula: C11 H8 Cl2 O2
• SMILES: Clc1ccc([C@@]23[C@H](COC3=O)C2)cc1Cl
• Title of publication: (1<i>S</i>,5<i>R</i>)-1-(3,4-Dichlorophenyl)-3-oxabicyclo[3.1.0]hexan-2-one
• Authors of publication: Görbitz, Carl Henrik; Hansen, Tore; Vestli, Kristian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o686
• a: 7.0597 ± 0.0004 Å
• b: 11.1343 ± 0.0007 Å
• c: 12.6756 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 996.36 ± 0.11 ų
• Cell temperature: 102 ± 2 K
• Ambient diffraction temperature: 102 ± 2 K
• Number of distinct elements: 4
• 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: 0.025
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.0634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes