Information card for entry 4501018

Structure parameters

• Chemical name: 4,7-dimethyl-2H-chromen-2-one
• Formula: C11 H10 O2
• Calculated formula: C11 H10 O2
• SMILES: o1c2cc(ccc2c(cc1=O)C)C
• Title of publication: On the Possibility of Tuning Molecular Edges To Direct Supramolecular Self-Assembly in Coumarin Derivatives through Cooperative Weak Forces: Crystallographic and Hirshfeld Surface Analyses
• Authors of publication: Seth, Saikat Kumar; Sarkar, Debayan; Jana, Atish Dipankar; Kar, Tanusree
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 11
• Pages of publication: 4837
• a: 7.0118 ± 0.0013 Å
• b: 7.3848 ± 0.0017 Å
• c: 9.9023 ± 0.0017 Å
• α: 95.805 ± 0.002°
• β: 106.502 ± 0.003°
• γ: 110.677 ± 0.002°
• Cell volume: 448.21 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0552
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No