Information card for entry 4502615

Structure parameters

• Formula: C38 H43 N O5
• Calculated formula: C38 H43 N O5
• SMILES: OC([C@@H]1OC2(O[C@H]1C(O)(c1ccccc1)c1ccccc1)CCCCC2)(c1ccccc1)c1ccccc1.N1CCOCC1
• 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: 9.4627 ± 0.0019 Å
• b: 10.885 ± 0.002 Å
• c: 30.098 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3100.1 ± 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: 0.0544
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No