Information card for entry 4502623

Structure parameters

• Formula: C38 H45 N O4
• Calculated formula: C38 H45 N O4
• SMILES: OC([C@H]1[C@@H](OC2(O1)CCCCC2)C(O)(c1ccccc1)c1ccccc1)(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: 9.215 ± 0.001 Å
• b: 10.1581 ± 0.001 Å
• c: 17.6752 ± 0.0018 Å
• α: 90°
• β: 98.338 ± 0.002°
• γ: 90°
• Cell volume: 1637 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0672
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No