Information card for entry 4501019

Structure parameters

• Chemical name: 8-hydroxy-4,7-dimethyl-2H-chromen-2-one
• Formula: C11 H10 O3
• Calculated formula: C11 H10 O3
• SMILES: c12c(oc(=O)cc2C)c(O)c(cc1)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: 7.038 ± 0.0011 Å
• b: 9.396 ± 0.003 Å
• c: 13.358 ± 0.0011 Å
• α: 90°
• β: 98.932 ± 0.006°
• γ: 90°
• Cell volume: 872.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.0962
• 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