Information card for entry 2015874

Structure parameters

• Chemical name: rac-erythro-1,2-diphenyl-1,3-propanediol
• Formula: C15 H16 O2
• Calculated formula: C15 H16 O2
• SMILES: O[C@H](c1ccccc1)[C@@H](CO)c1ccccc1.O[C@@H](c1ccccc1)[C@H](CO)c1ccccc1
• Title of publication: Stereoisomers of 1,2-diaryl-1,3-propanediols: <i>erythro</i> forms
• Authors of publication: Langer, Vratislav; Li, Shiming; Lundquist, Knut
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o163 - o165
• a: 13.9047 ± 0.0007 Å
• b: 5.4818 ± 0.0003 Å
• c: 16.8837 ± 0.0009 Å
• α: 90°
• β: 104.243 ± 0.001°
• γ: 90°
• Cell volume: 1247.36 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.0641
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes