Information card for entry 1508365

Structure parameters

• Formula: C21 H24 N2 O5
• Calculated formula: C21 H24 N2 O5
• SMILES: C(OC(=O)N[C@H](C(=O)N[C@H](C(=O)OC)Cc1ccccc1)C)c1ccccc1
• Title of publication: Crystal Structure of the N-Benzyloxycarbonyl-alanyl-phenylalanyl-methyl Ester: The Importance of the H-Bonding Pattern
• Authors of publication: Alfonso, Ignacio; Bolte, Michael; Burguete, M. Isabel; Luis, Santiago V.
• Journal of publication: Crystals
• Year of publication: 2011
• Journal volume: 1
• Journal issue: 3
• Pages of publication: 163 - 170
• a: 5.0655 ± 0.0006 Å
• b: 8.4614 ± 0.0008 Å
• c: 46.856 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2008.3 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.091
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0603
• Weighted residual factors for all reflections included in the refinement: 0.0697
• Goodness-of-fit parameter for all reflections included in the refinement: 0.73
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No