Information card for entry 4502955

Structure parameters

• Formula: C21 H24 N2 O5
• Calculated formula: C21 H24 N2 O5
• SMILES: c1c(cccc1C(=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: 5.5072 ± 0.0004 Å
• b: 17.1769 ± 0.0012 Å
• c: 21.103 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1996.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0732
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No