Information card for entry 4502957

Structure parameters

• Formula: C22 H28 N2 O6
• Calculated formula: C22 H28 N2 O6
• SMILES: C(=O)(OC(C)(C)C)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1.OC
• Title of publication: Conformational Heterogeneity, Self-Assembly, and Gas Adsorption Studies of Isomeric Hybrid Peptides
• Authors of publication: Maity, Sibaprasad; Jana, Poulami; Maity, Suman Kumar; Kumar, Pankaj; Haldar, Debasish
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 1
• Pages of publication: 422
• a: 9.4118 ± 0.0008 Å
• b: 22.0408 ± 0.0019 Å
• c: 11.9009 ± 0.001 Å
• α: 90°
• β: 109.246 ± 0.003°
• γ: 90°
• Cell volume: 2330.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0888
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1509
• Goodness-of-fit parameter for all reflections included in the refinement: 0.811
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No