Information card for entry 2236316

Structure parameters

• Chemical name: Dimethyl 7-methoxytetracyclo[6.4.0.0^2,4^.0^3,7^]dodeca-1(12),5,8,10-tetraene-3,4-dicarboxylate
• Formula: C17 H16 O5
• Calculated formula: C17 H16 O5
• SMILES: c12[C@H]3[C@]4(C=C[C@@](c1cccc2)([C@@]34C(=O)OC)OC)C(=O)OC.c12[C@@H]3[C@@]4(C=C[C@](c1cccc2)([C@]34C(=O)OC)OC)C(=O)OC
• Title of publication: Dimethyl 7-methoxytetracyclo[6.4.0.0^2,4^.0^3,7^]dodeca-1(12),5,8,10-tetraene-3,4-dicarboxylate
• Authors of publication: Moazeni, Amin; Bender, Christopher O.; Boeré, René T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o2837
• a: 23.892 ± 0.002 Å
• b: 7.9999 ± 0.0008 Å
• c: 15.4182 ± 0.0015 Å
• α: 90°
• β: 90.028 ± 0.001°
• γ: 90°
• Cell volume: 2946.9 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes