Information card for entry 2201503

Structure parameters

• Chemical name: Methyl 4-oxahept-1,6-diene-2,6-dicarboxylate
• Formula: C10 H14 O5
• Calculated formula: C10 H14 O5
• SMILES: O(C)C(=O)C(=C)COCC(=C)C(=O)OC
• Title of publication: Methyl 4-oxahepta-1,6-diene-2,6-dicarboxylate
• Authors of publication: Flörke, Ulrich; Röder, Thorsten; Kramer, Thomas
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 12
• Pages of publication: o1343 - o1344
• a: 6.8104 ± 0.0013 Å
• b: 7.1777 ± 0.0014 Å
• c: 12.458 ± 0.003 Å
• α: 74.713 ± 0.003°
• β: 78.365 ± 0.004°
• γ: 67.939 ± 0.003°
• Cell volume: 540.8 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 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: 0.0465
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes