Information card for entry 2021463

Structure parameters

• Chemical name: (<i>S</i>,<i>S</i>)-1-{(4-Methylphenyl)[(1-phenylethyl)amino]methyl}naphthalen-2-ol
• Formula: C26 H25 N O
• Calculated formula: C26 H25 N O
• SMILES: [C@@H](c1c2c(ccc1O)cccc2)(c1ccc(cc1)C)N[C@H](c1ccccc1)C
• Title of publication: Structural insights into methyl- or methoxy-substituted 1-(α-aminobenzyl)-2-naphthol structures: the role of C—H···π interactions
• Authors of publication: Capozzi, Maria Annunziata M.; Terraneo, Giancarlo; Cardellicchio, Cosimo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 2
• a: 9.6571 ± 0.0002 Å
• b: 13.0874 ± 0.0003 Å
• c: 16.4113 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2074.16 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0597
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes