Information card for entry 2019814

Structure parameters

• Chemical name: 3-Hydroxy-2-phenylchroman-4-one
• Formula: C15 H12 O3
• Calculated formula: C15 H12 O3
• Title of publication: Crystal structure of (2S/2R,3S/3R)-3-hydroxy-2-phenylchroman-4-one
• Authors of publication: Belguedj, Roumaissa; Bouacida, Sofiane; Merazig, Hocine; Chibani, Aissa; Bouraiou, Abdelmalek
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 2
• Pages of publication: o131
• a: 5.3068 ± 0.0003 Å
• b: 26.711 ± 0.0018 Å
• c: 9.4679 ± 0.0006 Å
• α: 90°
• β: 117.431 ± 0.003°
• γ: 90°
• Cell volume: 1191.18 ± 0.13 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• 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: 0.0921
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes