Information card for entry 4023795

Structure parameters

• Formula: C27 H38 N8 O5
• Calculated formula: C27 H38 N8 O5
• SMILES: c1c(CN2NC(=O)CN(CC(C)C)NC(=O)CN(Cc3ccccc3)NC(=O)CN(C)NC(=O)C2)cccc1O
• Title of publication: Aza-β^3^-cyclotetrapeptides
• Authors of publication: Arnaud Salaün; Clémence Mocquet; Romain Perochon; Aurélien Lecorgne; Barbara Le Grel; Michel Potel; Philippe Le Grel
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 8579 - 8582
• a: 8.7804 ± 0.0002 Å
• b: 11.7723 ± 0.0003 Å
• c: 15.3624 ± 0.0004 Å
• α: 93.015 ± 0.002°
• β: 105.207 ± 0.002°
• γ: 109.414 ± 0.001°
• Cell volume: 1428.06 ± 0.06 ų
• Cell temperature: 566 ± 2 K
• Ambient diffraction temperature: 566 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No