Information card for entry 2201894

Structure parameters

• Chemical name: 3-Acetyl-2-hydroxy-2-methylchromene
• Formula: C12 H12 O3
• Calculated formula: C12 H12 O3
• SMILES: O1C(C(=Cc2ccccc12)C(=O)C)(O)C
• Title of publication: 3-Acetyl-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: 5
• Pages of publication: o591 - o593
• a: 7.574 ± 0.002 Å
• b: 8.672 ± 0.002 Å
• c: 8.789 ± 0.003 Å
• α: 106.32 ± 0.03°
• β: 110.99 ± 0.03°
• γ: 93.28 ± 0.03°
• Cell volume: 509.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1933
• Weighted residual factors for all reflections included in the refinement: 0.1976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes