Information card for entry 2006336

Structure parameters

• Chemical name: (2S)-cis-1-benzyloxycarbonyl-(5R)-(2R-hydroxyphenylethyl)-proline tert-butyl ester.
• Formula: C25 H31 N O5
• Calculated formula: C25 H31 N O5
• SMILES: O=C(OCc1ccccc1)N1[C@@H](C[C@@H](O)c2ccccc2)CC[C@H]1C(=O)OC(C)(C)C
• Title of publication: Two 1,5-Disubstituted Proline Esters
• Authors of publication: Soave, Raffaella; Roversi, Pietro; Destro, Riccardo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 7
• Pages of publication: 933 - 936
• a: 11.456 ± 0.001 Å
• b: 9.708 ± 0.001 Å
• c: 12.024 ± 0.001 Å
• α: 90°
• β: 116.79 ± 0.01°
• γ: 90°
• Cell volume: 1193.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for all reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.0633
• Goodness-of-fit parameter for all reflections: 0.891
• Goodness-of-fit parameter for significantly intense reflections: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No