Information card for entry 2205226

Structure parameters

• Common name: phenylacy (2S,4S)-N-tert-butoxycarbonyl-4-hydroxyprolinate
• Chemical name: Phenylacyl (2S,4S)-1-tert-butoxycarbonyl-4-hydroxyprolinate
• Formula: C18 H23 N O6
• Calculated formula: C18 H23 N O6
• SMILES: c1ccccc1C(=O)COC(=O)[C@@H]1C[C@H](O)CN1C(=O)OC(C)(C)C
• Title of publication: Phenacyl (2<i>S</i>,4<i>S</i>)-1-<i>tert</i>-butoxycarbonyl-4-hydroxyprolinate
• Authors of publication: Chabaud, Pauline; Worf, Monica; Courcambeck, Jérôme; Camplo, Michel; Pèpe, Gérard
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o792 - o794
• a: 9.653 ± 0.002 Å
• b: 9.78 ± 0.002 Å
• c: 19.179 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1810.6 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0439
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 0.899
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes