Information card for entry 4501662

Structure parameters

• Formula: C28 H36 N2 O6
• Calculated formula: C28 H36 N2 O6
• SMILES: C1(=O)N([C@H](CO1)Cc1ccccc1)C(=O)[C@@H]([C@H](c1ccc(cc1)OC)NC(=O)OC(C)(C)C)CCC
• Title of publication: trans-β2,3-Amino Acid-Based Supramolecular Synthons for Probing the Interrelationships between Structure, Torsion-Directed Assembly, and Isomorphism
• Authors of publication: Balamurugan, D.; Ramkumar, V.; Muraleedharan, K. M.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 6
• Pages of publication: 2460
• a: 9.8519 ± 0.0005 Å
• b: 13.1508 ± 0.0005 Å
• c: 10.8086 ± 0.0004 Å
• α: 90°
• β: 95.697 ± 0.002°
• γ: 90°
• Cell volume: 1393.45 ± 0.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0551
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 0.822
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No