Information card for entry 4502632

Structure parameters

• Formula: C38 H45 N O4
• Calculated formula: C38 H45 N O4
• SMILES: OC([C@@H]1OC2(O[C@H]1C(O)(c1ccccc1)c1ccccc1)CCCCC2)(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: 9.5998 ± 0.0019 Å
• b: 9.999 ± 0.002 Å
• c: 17.209 ± 0.003 Å
• α: 96.1 ± 0.03°
• β: 96.06 ± 0.03°
• γ: 95.99 ± 0.03°
• Cell volume: 1622.1 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0916
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No