Information card for entry 7061020

Structure parameters

• Formula: C23 H25 N O3
• Calculated formula: C23 H25 N O3
• SMILES: N([C@H](C(=O)OC)C(C)C)[C@H](c1c2c(ccc1O)cccc2)c1ccccc1.N([C@@H](C(=O)OC)C(C)C)[C@@H](c1c2c(ccc1O)cccc2)c1ccccc1
• 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: 9.1174 ± 0.0007 Å
• b: 13.0496 ± 0.0011 Å
• c: 16.4573 ± 0.0013 Å
• α: 90°
• β: 97.831 ± 0.002°
• γ: 90°
• Cell volume: 1939.8 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.1205
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No