Information card for entry 4501020

Structure parameters

• Chemical name: 6-methoxy-7-methyl-2H-chromen-2-one
• Formula: C11 H10 O3
• Calculated formula: C11 H10 O3
• SMILES: O(c1cc2c(oc(=O)cc2)cc1C)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: 12.529 ± 0.008 Å
• b: 12.889 ± 0.003 Å
• c: 12.689 ± 0.004 Å
• α: 90°
• β: 115.679 ± 0.002°
• γ: 90°
• Cell volume: 1846.7 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0597
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No