Information card for entry 7243854

Structure parameters

• Formula: C34 H55 N5 O8
• Calculated formula: C34 H55 N5 O8
• SMILES: O=C(NC(C(=O)N[C@H](C(=O)NC(C(=O)N[C@H](C(=O)OC)C(C)C)(C)C)CC(C)C)(C)C)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1
• Title of publication: Structure–mechanical property relationship of a pentapeptide crystal
• Authors of publication: Nandi, Sujay Kumar; Mondal, Saikat; Mondal, Sahabaj; Gumtya, Milan; Haldar, Debasish
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 46
• Pages of publication: 8093 - 8098
• a: 9.5985 ± 0.0004 Å
• b: 23.0985 ± 0.0011 Å
• c: 16.6315 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3687.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0562
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No