Information card for entry 2212274

Structure parameters

• Chemical name: rac-(1S,6S)-methyl 6-methyl-2-oxobicyclo[4.1.0]heptane-1-carboxylate
• Formula: C10 H14 O3
• Calculated formula: C10 H14 O3
• SMILES: O=C(OC)[C@]12C(=O)CCC[C@@]1(C)C2.O=C(OC)[C@@]12C(=O)CCC[C@]1(C)C2
• Title of publication: <i>rac</i>-(1<i>S</i>,6<i>S</i>)-Methyl 6-methyl-2-oxobicyclo[4.1.0]heptane-1-carboxylate
• Authors of publication: Juhl, Martin; Søtofte, Inger
• Journal of publication: Acta Crystallographica, Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o838 - o839
• a: 7.3651 ± 0.0006 Å
• b: 7.2746 ± 0.0006 Å
• c: 17.5576 ± 0.0014 Å
• α: 90°
• β: 92.204 ± 0.002°
• γ: 90°
• Cell volume: 940.01 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0444
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No