Information card for entry 2207318

Structure parameters

• Chemical name: N-tert-Butoxycarbonyl-O-benzyl-L-threonyl-L-proline trichloroethyl ester
• Formula: C23 H31 Cl3 N2 O6
• Calculated formula: C23 H31 Cl3 N2 O6
• SMILES: ClC(Cl)(Cl)COC(=O)[C@H]1N(C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](OCc2ccccc2)C)CCC1
• Title of publication: <i>O</i>-Benzyl-<i>N</i>-<i>tert</i>-butoxycarbonyl-<small>L</small>-threonyl-<small>L</small>-proline trichloroethyl ester [Boc-<small>L</small>-Thr(Bzl)-<small>L</small>-Pro-OTce]
• Authors of publication: Oku, Hiroyuki; Kuriyama, Keisuke; Omi, Kazuto; Yamada, Keiichi; Katakai, Ryoichi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o3867 - o3869
• a: 11.311 ± 0.009 Å
• b: 11.693 ± 0.007 Å
• c: 19.417 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2568 ± 3 ų
• Cell temperature: 173.1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for all reflections included in the refinement: 0.1449
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes