Information card for entry 7227386

Structure parameters

• Chemical name: 7-(2,3,5,6-Tetramethylphenyl)-4-methylcoumarin
• Formula: C20 H20 O2
• Calculated formula: C20 H20 O2
• SMILES: o1c2cc(c3c(c(cc(c3C)C)C)C)ccc2c(cc1=O)C
• Title of publication: Remarkable influence of 'phane effect' on the excited-state properties of cofacially oriented coumarins.
• Authors of publication: Mukhopadhyay, Arindam; Maka, Vijay Kumar; Moorthy, Jarugu Narasimha
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 6
• Pages of publication: 4758 - 4767
• a: 11.798 ± 0.005 Å
• b: 12.109 ± 0.005 Å
• c: 12.211 ± 0.005 Å
• α: 95.007 ± 0.005°
• β: 102.009 ± 0.005°
• γ: 110.256 ± 0.005°
• Cell volume: 1576.5 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1462
• Residual factor for significantly intense reflections: 0.0834
• Weighted residual factors for significantly intense reflections: 0.218
• Weighted residual factors for all reflections included in the refinement: 0.2558
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No