Information card for entry 4502641

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: 9.4688 ± 0.0019 Å
• b: 9.5958 ± 0.0019 Å
• c: 17.236 ± 0.003 Å
• α: 78.78 ± 0.03°
• β: 82.12 ± 0.03°
• γ: 79.09 ± 0.03°
• Cell volume: 1500.2 ± 0.5 ų
• Cell temperature: 373 ± 2 K
• Ambient diffraction temperature: 373 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No