Information card for entry 7216280

Structure parameters

• Common name: 4-formylcoumarin
• Chemical name: 4-formylcoumarin
• Formula: C10 H6 O3
• Calculated formula: C10 H6 O3
• SMILES: o1c(=O)cc(c2ccccc12)C=O
• Title of publication: Molecular self-assembly: 4-formylcoumarins as versatile skeletons for complementary multipoint association via weak (C?H?O, C?H?F and C?X?O?C) interactions
• Authors of publication: Moorthy, J. Narasimha; Venkatakrishnan, P.; Singh, Ashutosh S.
• Journal of publication: CrystEngComm
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 92
• Pages of publication: 507
• a: 3.824 ± 0.001 Å
• b: 9.108 ± 0.001 Å
• c: 22.252 ± 0.002 Å
• α: 90°
• β: 91.263 ± 0.005°
• γ: 90°
• Cell volume: 774.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1192
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.149
• Weighted residual factors for all reflections included in the refinement: 0.1762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No