Information card for entry 4505412

Structure parameters

• Common name: 3-acetylcoumarin
• Chemical name: 3-acetylcoumarin
• Formula: C11 H8 O3
• Calculated formula: C11 H8 O3
• SMILES: o1c2c(cc(c1=O)C(=O)C)cccc2
• Title of publication: Concomitant Polymorphism in 3-Acetylcoumarin: Role of Weak C−H···O and C−H···π Interactions
• Authors of publication: Munshi, Parthapratim; Venugopala, K. N.; Jayashree, B. S.; Guru Row, Tayur N.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2004
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 1105
• a: 11.325 ± 0.007 Å
• b: 3.987 ± 0.002 Å
• c: 18.773 ± 0.011 Å
• α: 90°
• β: 90.425 ± 0.01°
• γ: 90°
• Cell volume: 847.6 ± 0.8 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 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: 0.0579
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No