Information card for entry 4504706

Structure parameters

• Common name: 3-acetylcoumarin
• Chemical name: 3-acetyl-2H-1-benzopyran-2-one
• Formula: C11 H8 O3
• Calculated formula: C11 H8 O3
• Title of publication: Topological Analysis of Charge Density Distribution in Concomitant Polymorphs of 3-Acetylcoumarin, A Case of Packing Polymorphism
• Authors of publication: Munshi, Parthapratim; Guru Row, Tayur N.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 3
• Pages of publication: 708
• a: 11.3068 ± 0.0007 Å
• b: 3.9871 ± 0.0002 Å
• c: 18.7586 ± 0.0011 Å
• α: 90°
• β: 90.454 ± 0.002°
• γ: 90°
• Cell volume: 845.64 ± 0.08 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: 0.0209
• Residual factor for significantly intense reflections: 0.0209
• Weighted residual factors for all reflections included in the refinement: 0.0186
• Goodness-of-fit parameter for all reflections included in the refinement: 2.0716
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No