Information card for entry 2010722

Structure parameters

• Chemical name: (1S,4R,5R,6R)-(6-(methoxycarbonyl)-2-(pivaloyloxymethyl)-4- (pivaloyloxy)bicyclo[3.1.0]hex-2-en-1-yl)-1-carboxylic acid
• Formula: C20 H28 O8
• Calculated formula: C20 H28 O8
• SMILES: [C@]12(C(=C[C@H]([C@@H]1[C@H]2C(=O)OC)OC(=O)C(C)(C)C)COC(=O)C(C)(C)C)C(=O)O
• Title of publication: (1<i>S</i>,4<i>R</i>,5<i>R</i>,6<i>R</i>)-6-Methoxycarbonyl-4-pivaloyloxy-2-(pivaloyloxymethyl)bicyclo[3.1.0]hex-2-ene-1-carboxylic acid
• Authors of publication: Chiaroni, Angèle; Riche, Claude; Cachet, Xavier; Deguin, Brigitte; Koch, Michel; Tillequin, François
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 3
• Pages of publication: 358 - 359
• a: 8.869 ± 0.002 Å
• b: 9.836 ± 0.002 Å
• c: 12.225 ± 0.006 Å
• α: 90°
• β: 91.4 ± 0.03°
• γ: 90°
• Cell volume: 1066.1 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0428
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for all reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections: 1.055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No