Information card for entry 2004682

Structure parameters

• Common name: Boc-Gly-Gly-(D)-Phe-(L)-Nle-OMe dihydrate
• Formula: C25 H42 N4 O9
• Calculated formula: C25 H42 N4 O9
• SMILES: O=C(OC)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)CNC(=O)OC(C)(C)C)Cc1ccccc1)CCCC.O.O
• Title of publication: Three Protected Tetrapeptides
• Authors of publication: Fenude, E.; Casalone, G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 4
• Pages of publication: 973 - 978
• a: 8.879 ± 0.001 Å
• b: 9.344 ± 0.001 Å
• c: 35.674 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2959.7 ± 0.6 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: 0.0808
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for all reflections: 0.1043
• Weighted residual factors for significantly intense reflections: 0.0917
• Goodness-of-fit parameter for all reflections: 1.018
• Goodness-of-fit parameter for significantly intense reflections: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No