Information card for entry 1558687

Structure parameters

• Chemical name: Methyl 3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2<i>H</i>-xanthene-9-carboxylate
• Formula: C19 H24 O5
• Calculated formula: C19 H24 O5
• SMILES: C1(C2=C(CC(CC2=O)(C)C)OC2=C1C(=O)CC(C2)(C)C)C(=O)OC
• Title of publication: Methyl 3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2<i>H</i>-xanthene-9-carboxylate
• Authors of publication: Detert, Heiner; Kluge, Laura; Schollmeyer, Dieter
• Journal of publication: IUCrData
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 7
• Pages of publication: x201018
• a: 13.1494 ± 0.001 Å
• b: 9.6899 ± 0.0006 Å
• c: 14.8185 ± 0.0013 Å
• α: 90°
• β: 113.295 ± 0.006°
• γ: 90°
• Cell volume: 1734.2 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1134
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for significantly intense reflections: 0.1551
• Weighted residual factors for all reflections included in the refinement: 0.1845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes