Information card for entry 2201570

Structure parameters

• Chemical name: 6,6-Dimethyl-2-phenyl-4,5,6,7-tetrahydrobenzofuran-4-one
• Formula: C16 H16 O2
• Calculated formula: C16 H16 O2
• SMILES: o1c2CC(CC(=O)c2cc1c1ccccc1)(C)C
• Title of publication: 6,6-Dimethyl-2-phenyl-4,5,6,7-tetrahydrobenzofuran-4-one
• Authors of publication: Yun Li; Anwar Usman; Ibrahim Abdul Razak; Hoong-Kun Fun; Suchada Chantrapromma; Yan Zhang; Jian-Hua Xu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 9
• Pages of publication: o992 - o993
• a: 5.9261 ± 0.0003 Å
• b: 11.1029 ± 0.0006 Å
• c: 19.6978 ± 0.0011 Å
• α: 90°
• β: 95.521 ± 0.001°
• γ: 90°
• Cell volume: 1290.04 ± 0.12 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.0874
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1634
• Weighted residual factors for all reflections included in the refinement: 0.1722
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes