Information card for entry 2015158

Structure parameters

• Chemical name: hydronium bis[(-)-N-(trans-4-isopropylcyclohexanecarbonyl)-D-phenylalanine] chloride
• Formula: C38 H57 Cl N2 O7
• Calculated formula: C38 H57 Cl N2 O7
• SMILES: O=C(O)[C@H](NC(=O)C1CCC(CC1)C(C)C)Cc1ccccc1.O=C(O)[C@H](NC(=O)C1CCC(CC1)C(C)C)Cc1ccccc1.[OH3+].[Cl-]
• Title of publication: Bis(nateglinide) hydronium chloride, and its unique self-assembly into extended polymeric arrays <i>via</i> O—H···O, N—H···Cl and O—H···Cl hydrogen bonds
• Authors of publication: Limor Tessler; Israel Goldberg
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o738 - o740
• a: 14.0121 ± 0.0002 Å
• b: 19.6631 ± 0.0003 Å
• c: 15.3773 ± 0.0002 Å
• α: 90°
• β: 110.3 ± 0.0008°
• γ: 90°
• Cell volume: 3973.63 ± 0.1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0925
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes