Information card for entry 4036921

Structure parameters

• Formula: C35 H36 N2 O3
• Calculated formula: C35 H36 N2 O3
• SMILES: [O-]C(=O)[C@@H](c1ccccc1)O.c1ccc([C@H]([NH2+]C[C@H]2C3c4ccccc4C(C2)c2ccccc32)C)cc1.CC#N
• Title of publication: Application of Roof-Shape Amines as Chiral Solvating Agents for Discrimination of Optically Active Acids by NMR Spectroscopy: Study of Match-Mismatch Effect and Crystal Structure of the Diastereomeric Salts.
• Authors of publication: Gupta, Riddhi; Gonnade, Rajesh G.; Bedekar, Ashutosh V.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 17
• Pages of publication: 7384 - 7392
• a: 10.8811 ± 0.0008 Å
• b: 9.6564 ± 0.0007 Å
• c: 14.0641 ± 0.0011 Å
• α: 90°
• β: 97.864 ± 0.001°
• γ: 90°
• Cell volume: 1463.85 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No