Information card for entry 7061021

Structure parameters

• Formula: C23 H24 Cl N O3
• Calculated formula: C23 H24 Cl N O3
• 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: 13.0861 ± 0.0007 Å
• b: 9.8938 ± 0.0005 Å
• c: 16.1156 ± 0.0008 Å
• α: 90°
• β: 94.928 ± 0.001°
• γ: 90°
• Cell volume: 2078.79 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0716
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No