Information card for entry 4506967

Structure parameters

• Formula: C33 H40 N2 O3
• Calculated formula: C33 H40 N2 O3
• SMILES: C(=O)([C@H](Cc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1)[O-].C(C)(C)(C)[NH3+].CO
• Title of publication: Design and Evaluation of Salts betweenN-Trityl Amino Acid andtert-Butylamine as Inclusion Crystals of Alcohols
• Authors of publication: Megumi, Ken; Nadiah Binti Mohd Arif, Fara; Matsumoto, Shoji; Akazome, Motohiro
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 11
• Pages of publication: 5680
• a: 8.854 ± 0.002 Å
• b: 9.526 ± 0.002 Å
• c: 35.751 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3015.4 ± 1.1 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.1937
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1678
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No