Information card for entry 7220038

Structure parameters

• Formula: C21 H19 N O2
• Calculated formula: C21 H19 N O2
• SMILES: Oc1c(/C=N/[C@@H](c2ccccc2)[C@H](O)c2ccccc2)cccc1
• Title of publication: A Pair of Schiff Base Enantiomers Studied by Absorption, Fluorescence, Electronic and Vibrational Circular Dichroism Spectroscopies and Density Functional Theory Calculation
• Authors of publication: Tang, Hui-Hui; Zhang, Lu; Zeng, Li-Li; Fang, Xue-Ming; Lin, Li-Rong; Zhang, Hui
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 6.1074 ± 0.001 Å
• b: 7.4893 ± 0.0012 Å
• c: 35.8612 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1640.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0883
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No