Information card for entry 4502956

Structure parameters

• Formula: C21 H24 N2 O5
• Calculated formula: C21 H24 N2 O5
• SMILES: c1(ccccc1C(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
• 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: 10.578 ± 0.004 Å
• b: 11.874 ± 0.005 Å
• c: 32.517 ± 0.013 Å
• α: 90°
• β: 94.152 ± 0.007°
• γ: 90°
• Cell volume: 4074 ± 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: 0.1725
• Residual factor for significantly intense reflections: 0.088
• Weighted residual factors for significantly intense reflections: 0.1972
• Weighted residual factors for all reflections included in the refinement: 0.2402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No