Information card for entry 2214778

Structure parameters

• Chemical name: 9-(4-Bromophenyl)-3,3,6,6-tetramethyl-3,4,6,7-tetrahydro-2H-xanthene- 1,8(5H,9H)-dione
• Formula: C23 H25 Br O3
• Calculated formula: C23 H25 Br O3
• SMILES: Brc1ccc(C2C3=C(OC4=C2C(=O)CC(C4)(C)C)CC(CC3=O)(C)C)cc1
• Title of publication: 9-(4-Bromophenyl)-3,3,6,6-tetramethyl-3,4,6,7-tetrahydro-2<i>H</i>-xanthene-1,8(5<i>H</i>,9<i>H</i>)-dione
• Authors of publication: Bigdeli, M. Ali; Mahdavinia, Gholam Hossein; Amani, Vahid
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3493 - o3493
• a: 5.9667 ± 0.0006 Å
• b: 19.5626 ± 0.0018 Å
• c: 17.389 ± 0.002 Å
• α: 90°
• β: 97.488 ± 0.005°
• γ: 90°
• Cell volume: 2012.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0447
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes