Information card for entry 4501664

Structure parameters

• Formula: C27 H34 N2 O6
• Calculated formula: C27 H34 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)CC
• 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: 10.1648 ± 0.0005 Å
• b: 13.7155 ± 0.0009 Å
• c: 18.8022 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2621.3 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.117
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No