Information card for entry 4506970

Structure parameters

• Formula: C35 H43 Cl N2 O3
• Calculated formula: C35 H43 Cl N2 O3
• SMILES: C(=O)([C@H](Cc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1)[O-].C(C)(C)(C)[NH3+].C[C@@H](CCl)O
• 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: 9.6097 ± 0.0002 Å
• b: 9.3101 ± 0.0002 Å
• c: 17.5278 ± 0.0003 Å
• α: 90°
• β: 93.71 ± 0.001°
• γ: 90°
• Cell volume: 1564.88 ± 0.05 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0447
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No