Information card for entry 2201879

Structure parameters

• Chemical name: 2-Hydroxy-2-methyl-3-benzoylchromene
• Formula: C17 H14 O3
• Calculated formula: C17 H14 O3
• SMILES: O1[C@@](C(=Cc2ccccc12)C(=O)c1ccccc1)(O)C
• Title of publication: 3-Benzoyl-2-hydroxy-2-methylchromene
• Authors of publication: M. Yogavel; D. Velmurugan; K. Sekar; H. Schenk; J. Fraanje; R. Peschar; S. Srinivasan; P. R. Athappan; Z. A. Rafi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 3
• Pages of publication: o266 - o268
• a: 5.691 ± 0.004 Å
• b: 6.902 ± 0.003 Å
• c: 34.044 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1337.2 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1587
• Weighted residual factors for all reflections included in the refinement: 0.1707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes