Information card for entry 7115135

Structure parameters

• Common name: cyclo[(L)Pro-AMB]~3~ water solvate
• Chemical name: cyclo-tris[(L)-prolyl-alpha-3-amino-4(methoxycarbonyl)benzoyl] water solvate
• Formula: C42 H44 N6 O13
• Calculated formula: C42 H42 N6 O13
• SMILES: C1(=O)[C@@H]2CCCN2C(=O)c2ccc(c(c2)NC(=O)[C@@H]2CCCN2C(=O)c2ccc(c(c2)NC(=O)[C@@H]2CCCN2C(=O)c2ccc(c(c2)N1)C(=O)OC)C(=O)OC)C(=O)OC.O
• Title of publication: Intramolecular conformational control in a cyclic peptide composed of alternating l-proline and substituted 3-aminobenzoic acid subunits
• Authors of publication: Kubik, Stefan; Goddard, Richard
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 7
• Pages of publication: 633
• a: 13.2214 ± 0.0006 Å
• b: 17.0958 ± 0.0008 Å
• c: 18.0413 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4077.9 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1317
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No