Information card for entry 4502633

Structure parameters

• Formula: C35 H41 N O4
• Calculated formula: C35 H41 N O4
• SMILES: OC([C@@H]1OC(O[C@H]1C(O)(c1ccccc1)c1ccccc1)(C)C)(c1ccccc1)c1ccccc1.N[C@@H](C)CC
• Title of publication: Selectivity and Enantiomeric Resolution in Inclusion Chemistry: A Systematic Study of Chiral Discrimination through Crystallization
• Authors of publication: Báthori, Nikoletta B.; Nassimbeni, Luigi R.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 4
• Pages of publication: 1782
• a: 9.1155 ± 0.0018 Å
• b: 15.942 ± 0.003 Å
• c: 21.279 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3092.2 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.057
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No