Information card for entry 2205561

Structure parameters

• Chemical name: (3RS,1SR)-3-Bromo-3-(1-phenylpropyl)chroman-2,4-dione
• Formula: C18 H15 Br O3
• Calculated formula: C18 H15 Br O3
• SMILES: Br[C@@]1(C(=O)c2ccccc2OC1=O)[C@H](c1ccccc1)CC.Br[C@]1(C(=O)c2ccccc2OC1=O)[C@@H](c1ccccc1)CC
• Title of publication: (3<i>RS</i>,1<i>S</i><i>R</i>)-3-Bromo-3-(1-phenylpropyl)chroman-2,4-dione
• Authors of publication: Schollmeyer, Dieter; Bernd Kammerer; Christian Peifer; Stefan Laufer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o868 - o869
• a: 6.2769 ± 0.0016 Å
• b: 8.6095 ± 0.001 Å
• c: 14.775 ± 0.003 Å
• α: 91.154 ± 0.012°
• β: 90.796 ± 0.018°
• γ: 103.908 ± 0.014°
• Cell volume: 774.7 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No