Information card for entry 2220472

Structure parameters

• Chemical name: rac-2-Bromo-3-ethoxy-1,3-bis(4-methoxyphenyl)propan-1-one
• Formula: C19 H21 Br O4
• Calculated formula: C19 H21 Br O4
• SMILES: Br[C@@H]([C@@H](OCC)c1ccc(OC)cc1)C(=O)c1ccc(OC)cc1.Br[C@H]([C@H](OCC)c1ccc(OC)cc1)C(=O)c1ccc(OC)cc1
• Title of publication: <i>rac</i>-2-Bromo-3-ethoxy-1,3-bis(4-methoxyphenyl)propan-1-one
• Authors of publication: Fun, Hoong-Kun; Jebas, Samuel Robinson; Rao, Jyothi N.; Kalluraya, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o19
• a: 12.2734 ± 0.001 Å
• b: 15.3432 ± 0.0012 Å
• c: 10.4381 ± 0.0008 Å
• α: 90°
• β: 114.399 ± 0.004°
• γ: 90°
• Cell volume: 1790.1 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0467
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes