Information card for entry 2202713

Structure parameters

• Chemical name: Methyl exo-bicyclo[3.1.0]hexane-6,6-dicarboxylate
• Formula: C9 H12 O4
• Calculated formula: C9 H12 O4
• SMILES: OC(=O)C1([C@H]2CCC[C@@H]12)C(=O)OC
• Title of publication: Methyl <i>exo</i>-bicyclo[3.1.0]hexane-6,6-dicarboxylate
• Authors of publication: Yufit, Dmitrii S.; Bagutskii, Viktor; Howard, Judith A. K.; de Meijere, Armin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: o1610 - o1612
• a: 9.129 ± 0.0002 Å
• b: 8.7002 ± 0.0002 Å
• c: 11.6958 ± 0.0003 Å
• α: 90°
• β: 109.28 ± 0.01°
• γ: 90°
• Cell volume: 876.83 ± 0.06 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No