Information card for entry 2007126

Structure parameters

• Chemical name: ((1R,2S,4R,5S,6S)-exo-2-acetoxy-3,3,endo-6-trimethylbicyclo[3.1.0] hexan-exo-4-yl) camphanoate
• Formula: C21 H30 O6
• Calculated formula: C21 H30 O6
• SMILES: O([C@H]1[C@H]2[C@@H]([C@@H](OC(=O)[C@]34OC(=O)[C@@](CC3)(C)C4(C)C)C1(C)C)[C@H]2C)C(=O)C
• Title of publication: Synthesis and Absolute Structure Determination of Camphanoate Derivatives of Five Bicyclo[3.1.0]hexane Compounds
• Authors of publication: Krief, Alain; Ollevier, Thierry; Swinnen, Dominique; Norberg, Bernadette; Baudoux, Guy; Evrard, Guy
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 3
• Pages of publication: 392 - 398
• a: 9.545 ± 0.001 Å
• b: 32.428 ± 0.005 Å
• c: 6.81 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2107.9 ± 0.5 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.0872
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for all reflections included in the refinement: 0.1586
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No