Information card for entry 8102176

Structure parameters

• Chemical name: (2S,3S,4R)-1-tert-butoxycarbonylamino-3-hydroxy-2-isobutyl-4-methylproline methyl ester
• Formula: C16 H29 N O5
• Calculated formula: C16 H29 N O5
• SMILES: N1([C@@]([C@@H](O)[C@@H](C1)C)(C(=O)OC)CC(C)C)C(=O)OC(C)(C)C
• Title of publication: Crystal structure of (2S,3S,4R)-1-tert-butoxycarbonylamino-3-hydroxy- 2-isobutyl-4-methylproline methyl ester, C~16~H~29~NO~5~
• Authors of publication: Frey, Wolfgang; Li, Feng; Jäger, Volker
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2007
• Journal volume: 222
• Journal issue: 3
• Pages of publication: 359 - 360
• a: 9.1627 ± 0.0007 Å
• b: 11.9106 ± 0.0012 Å
• c: 16.6391 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1815.9 ± 0.3 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: 0.0874
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1564
• Weighted residual factors for all reflections included in the refinement: 0.2027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No