Information card for entry 2213364

Structure parameters

• Chemical name: 5,6,7-Trimethoxy-2,3-dihydroinden-1-one
• Formula: C12 H14 O4
• Calculated formula: C12 H14 O4
• SMILES: O(c1c(OC)c(OC)cc2c1C(=O)CC2)C
• Title of publication: 5,6,7-Trimethoxy-2,3-dihydroinden-1-one
• Authors of publication: Saeed, Aamer; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2757 - o2757
• a: 8.9319 ± 0.0007 Å
• b: 7.287 ± 0.0005 Å
• c: 16.825 ± 0.0012 Å
• α: 90°
• β: 94.07 ± 0.006°
• γ: 90°
• Cell volume: 1092.32 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0408
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes