Information card for entry 4505881

Structure parameters

• Formula: C27 H22 N2 O2
• Calculated formula: C27 H22 N2 O2
• SMILES: N1(C(=N\C(=C/c2ccc(cc2)OC)C1=O)\C=C\C=C\c1ccccc1)c1ccccc1
• Title of publication: Segregation into Chiral Enantiomeric Conformations of an Achiral Molecule by Concomitant Polymorphism
• Authors of publication: Rajbongshi, Basanta Kumar; Nair, Nisanth N.; Nethaji, M.; Ramanathan, Gurunath
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 4
• Pages of publication: 1823
• a: 19.967 ± 0.003 Å
• b: 19.967 ± 0.003 Å
• c: 5.4405 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2169 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.1238
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1443
• Weighted residual factors for all reflections included in the refinement: 0.1903
• Goodness-of-fit parameter for all reflections included in the refinement: 0.914
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No