Information card for entry 4504014

Structure parameters

• Common name: 4-methyl-7-styrylcoumarin
• Chemical name: 4-methyl-7-styrylcoumarin(polymorph2)
• Formula: C18 H14 O2
• Calculated formula: C18 H14 O2
• SMILES: o1c2c(c(cc1=O)C)ccc(c2)/C=C/c1ccccc1
• Title of publication: Double [2+2] Photocycloaddition: Topochemical Conversion of 4-Methyl-7-Styrylcoumarin Dimorphs into a Strained Cyclophane
• Authors of publication: Moorthy, Jarugu Narasimha; Venkatakrishnan, Parthasarathy
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 4
• Pages of publication: 713
• a: 9.529 ± 0.005 Å
• b: 22.353 ± 0.005 Å
• c: 13.006 ± 0.005 Å
• α: 90 ± 0.005°
• β: 94.847 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2760.4 ± 1.9 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1783
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1509
• Weighted residual factors for all reflections included in the refinement: 0.2
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No