Information card for entry 4501661

Structure parameters

• Formula: C27 H34 N2 O5
• Calculated formula: C27 H34 N2 O5
• SMILES: [C@@H]1(COC(=O)N1C(=O)[C@H](CCC)[C@H](c1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1
• 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: 11.6601 ± 0.0012 Å
• b: 16.6455 ± 0.0017 Å
• c: 27.267 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5292.2 ± 1 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: 0.0699
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.1523
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No