Information card for entry 2003803

Structure parameters

• Chemical name: (2) Dimethyl 2,3 Dimethylcubane-1,4-dicarboxylate
• Formula: C14 H16 O4
• Calculated formula: C14 H16 O4
• SMILES: O(C(=O)[C@]12[C@]3([C@@]4([C@@]5([C@H]3[C@H]1[C@@H]5[C@H]24)C(=O)OC)C)C)C.O(C(=O)[C@@]12[C@@]3([C@]4([C@]5([C@@H]3[C@@H]1[C@H]5[C@@H]24)C(=O)OC)C)C)C
• Title of publication: Dimethyl 2-Methylcubane-1,4-dicarboxylate and Dimethyl 2,3-Dimethylcubane-1,4-dicarboxylate
• Authors of publication: Cristiano, D.; Gable, R. W.; Lowe, D. A.; Tsanaktsidis, J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 8
• Pages of publication: 1658 - 1661
• a: 6.5835 ± 0.0012 Å
• b: 9.487 ± 0.002 Å
• c: 10.546 ± 0.002 Å
• α: 74.1 ± 0.02°
• β: 83.81 ± 0.02°
• γ: 87.89 ± 0.02°
• Cell volume: 629.8 ± 0.2 ų
• Cell temperature: 293 ± 1 K
• Ambient diffraction temperature: 293 ± 1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for all reflections: 0.133
• Weighted residual factors for significantly intense reflections: 0.1256
• Goodness-of-fit parameter for all reflections: 1.064
• Goodness-of-fit parameter for significantly intense reflections: 1.144
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No