Information card for entry 4115153

Structure parameters

• Chemical name: N-(phenylacetyl)glycine ethyl ester
• Formula: C12 H15 N O3
• Calculated formula: C12 H15 N O3
• SMILES: O=C(NCC(=O)OCC)Cc1ccccc1
• Title of publication: Solution and Solid-State Models of Peptide CH...O Hydrogen Bonds
• Authors of publication: Paul W. Baures; Alicia M. Beatty; Muthu Dhanasekaran; Brian A. Helfrich; Waleska Pérez-Segarra; John Desper
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 11315 - 11323
• a: 9.9748 ± 0.0018 Å
• b: 12.13 ± 0.002 Å
• c: 9.5533 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1155.9 ± 0.3 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No