Information card for entry 2013282

Structure parameters

• Common name: N-(4-methoxyphenyl)proline peptidomimetic
• Chemical name: (±)-5-(4-Methoxyphenylaminocarbonyl)-1-azabicyclo[3.3.0]octan-2-one benzene solvate
• Formula: C21 H24 N2 O3
• Calculated formula: C21 H24 N2 O3
• SMILES: c1ccccc1.COc1ccc(cc1)NC(=O)C12CCCN2C(=O)CC1
• Title of publication: (±)-5-(4-Methoxyphenylaminocarbonyl)-1-azabicyclo[3.3.0]octan-2-one benzene solvate
• Authors of publication: Wheeler, Kraig A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 5
• Pages of publication: o231 - o233
• a: 9.7611 ± 0.0014 Å
• b: 10.1229 ± 0.0015 Å
• c: 10.7545 ± 0.0013 Å
• α: 88.349 ± 0.009°
• β: 87.715 ± 0.009°
• γ: 62.925 ± 0.009°
• Cell volume: 945.4 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1024
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes