Information card for entry 2208842

Structure parameters

• Chemical name: Dimethyl 3,6-dioxatetracyclo[6.1.0.0^2,4^.0^5,7^]nonane-2,9-dicarboxylate
• Formula: C11 H12 O6
• Calculated formula: C11 H12 O6
• SMILES: O=C(OC)[C@@H]1[C@H]2[C@@H]3O[C@@H]3[C@@H]3O[C@@]3([C@@H]12)C(=O)OC.O=C(OC)[C@H]1[C@@H]2[C@H]3O[C@H]3[C@H]3O[C@]3([C@H]12)C(=O)OC
• Title of publication: Dimethyl 3,6-dioxatetracyclo[6.1.0.0^2,4^.0^5,7^]nonane-2,9-dicarboxylate
• Authors of publication: Hökelek, Tuncer; Çelik, Murat; Gültekin, M. Serdar; Balcı, Metin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o1991 - o1993
• a: 12.3492 ± 0.0009 Å
• b: 9.0553 ± 0.0014 Å
• c: 19.813 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2215.6 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.079
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes