Information card for entry 7061018

Structure parameters

• Formula: C23 H24 Cl N O3
• Calculated formula: C23 H24 Cl N O3
• SMILES: [C@@H](c1c(O)ccc2ccccc12)(c1ccc(Cl)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: 9.5094 ± 0.0005 Å
• b: 18.3294 ± 0.0009 Å
• c: 12.3185 ± 0.0006 Å
• α: 90°
• β: 96.75 ± 0.001°
• γ: 90°
• Cell volume: 2132.25 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No