Information card for entry 2023206

Structure parameters

• Chemical name: 4-Bromo-5,7-dimethoxy-2,3-dihydro-1<i>H</i>-inden-1-one
• Formula: C11 H11 Br O3
• Calculated formula: C11 H11 Br O3
• SMILES: Brc1c2c(c(OC)cc1OC)C(=O)CC2
• Title of publication: Crystal structure of 4-bromo-5,7-dimethoxy-2,3-dihydro-1H-inden-1-one
• Authors of publication: Galla, Sri Hari; Sridhar, Jayalakshmi; Mague, Joel T.; Zhang, Xiaodong; White, Kira D.; Zhang, Qiang; Donahue, James P.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 8
• a: 7.0928 ± 0.0005 Å
• b: 14.3933 ± 0.001 Å
• c: 10.0419 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1025.17 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0282
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0551
• Weighted residual factors for all reflections included in the refinement: 0.0562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No