Information card for entry 2007117

Structure parameters

• Chemical name: Cyclohexanone-2,4,4,6-tetramethylester
• Formula: C14 H18 O9
• Calculated formula: C14 H18 O9
• SMILES: C1(=C(CC(CC1C(=O)OC)(C(=O)OC)C(=O)OC)C(=O)OC)O
• Title of publication: Cyclohexanone-2,4,4,6-tetramethyl Ester
• Authors of publication: Hughes, Andrew B.; Mackay, Maureen F.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 3
• Pages of publication: 380 - 382
• a: 9.906 ± 0.003 Å
• b: 10.635 ± 0.003 Å
• c: 8.126 ± 0.001 Å
• α: 90.56 ± 0.02°
• β: 94.84 ± 0.03°
• γ: 116.49 ± 0.02°
• Cell volume: 762.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.047
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections: 0.124
• Weighted residual factors for significantly intense reflections: 0.121
• Goodness-of-fit parameter for all reflections: 1.066
• Goodness-of-fit parameter for significantly intense reflections: 1.092
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No