Information card for entry 4505411

Structure parameters

• Common name: 3-acetylcoumarin
• Chemical name: 3-acetylcoumarin
• Formula: C11 H8 O3
• Calculated formula: C11 H8 O3
• SMILES: o1c(=O)c(cc2ccccc12)C(=O)C
• 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: 7.496 ± 0.004 Å
• b: 9.653 ± 0.006 Å
• c: 12.002 ± 0.007 Å
• α: 85.74 ± 0.009°
• β: 86.097 ± 0.009°
• γ: 81.728 ± 0.009°
• Cell volume: 855.6 ± 0.9 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 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: 0.037
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No