Information card for entry 2012887

Structure parameters

• Chemical name: tert-Butyl (3S,6R,9R)-(5-oxo-3-{N-[1(R)-phenylethyl]carbamoyl}- 1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)carbamate monohydrate
• Formula: C22 H33 N3 O5
• Calculated formula: C22 H33 N3 O5
• SMILES: O.N(C(=O)[C@H]1N2C(=O)[C@H](NC(=O)OC(C)(C)C)CC[C@H]2CC1)[C@H](C)c1ccccc1
• Title of publication: <i>tert</i>-Butyl (3<i>S</i>,6<i>R</i>,9<i>R</i>)-(5-oxo-3-{[1(<i>R</i>)-phenylethyl]carbamoyl}-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)carbamate monohydrate at 95K
• Authors of publication: Soave, Raffaella; Destro, Riccardo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 8
• Pages of publication: o507 - o509
• a: 8.52 ± 0.002 Å
• b: 12.095 ± 0.002 Å
• c: 22.323 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2300.4 ± 0.8 ų
• Cell temperature: 95 ± 2 K
• Ambient diffraction temperature: 95 ± 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: 0.0489
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes