Information card for entry 4036922

Structure parameters

• Formula: C33 H33 N O3
• Calculated formula: C33 H33 N O3
• SMILES: O=C([O-])[C@@H](O)c1ccccc1.[NH2+](C[C@H]1C2c3c(C(C1)c1c2cccc1)cccc3)[C@H](C)c1ccccc1
• 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: 9.7297 ± 0.0014 Å
• b: 24.373 ± 0.004 Å
• c: 12.012 ± 0.002 Å
• α: 90°
• β: 92.421 ± 0.007°
• γ: 90°
• Cell volume: 2846 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1501
• Residual factor for significantly intense reflections: 0.0991
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No