Information card for entry 8102175

Structure parameters

• Chemical name: (2S,3R,4R)-1-tert-butoxycarbonyl-3-hydroxy-2-(2'-methyl-allyl)-4-methylproline methyl ester
• Formula: C16 H27 N O5
• Calculated formula: C16 H27 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,3R,4R)-1-tert-butoxycarbonyl-3-hydroxy-2- (2'-methylallyl)-4-methylproline methyl ester, C~16~H~27~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: 357 - 358
• a: 9.0983 ± 0.0007 Å
• b: 10.838 ± 0.0009 Å
• c: 9.3763 ± 0.0006 Å
• α: 90°
• β: 103.321 ± 0.005°
• γ: 90°
• Cell volume: 899.7 ± 0.12 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: 0.0744
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1402
• Weighted residual factors for all reflections included in the refinement: 0.1635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No