Information card for entry 7061019

Structure parameters

• Formula: C23 H24 F N O3
• Calculated formula: C23 H24 F N O3
• SMILES: [C@@H](c1c(O)ccc2ccccc12)(c1ccc(F)cc1)N[C@@H](C(C)C)C(=O)OC
• Title of publication: A combined structural and computational investigation of aminobenzylnaphthol compounds derived from the Betti reaction using valine methyl ester
• Authors of publication: Capozzi, Maria Annunziata M.; Alvarez-Larena, Angel; Piniella Febrer, Joan F.; Cardellicchio, Cosimo
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 44
• Pages of publication: 20735 - 20742
• a: 9.0522 ± 0.0005 Å
• b: 13.559 ± 0.0007 Å
• c: 16.6684 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2045.86 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0538
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No