Information card for entry 2201950

Structure parameters

• Chemical name: [2-(tertbutylcarbonylmethyl-amino]-phenyl)acetic acid
• Formula: C14 H19 N O4
• Calculated formula: C14 H19 N O4
• SMILES: O=C(O)Cc1ccccc1CNC(=O)OC(C)(C)C
• Title of publication: [2-(<i>tert</i>-Butylcarbonylmethylamino)phenyl]acetic acid
• Authors of publication: Nicolas Raynal; Muriel Amblard; Jean Martinez; Marc Rolland
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 1
• Pages of publication: o4 - o6
• a: 12.6392 ± 0.0006 Å
• b: 5.147 ± 0.0002 Å
• c: 22.545 ± 0.0001 Å
• α: 90°
• β: 107.744 ± 0.003°
• γ: 90°
• Cell volume: 1396.87 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0589
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1281
• 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: Yes