Information card for entry 2242131

Structure parameters

• Chemical name: (-)-Methyl (<i>R</i>,<i>E</i>)-4-[(2<i>R</i>,4<i>R</i>)-2-amino-2-trichloromethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylbut-2-enoate
• Formula: C10 H14 Cl3 N O5
• Calculated formula: C10 H14 Cl3 N O5
• SMILES: ClC(Cl)(Cl)[C@@]1(N)OC[C@@H](O1)[C@H](O)C=C(C)C(=O)OC
• Title of publication: Crystal structure of (‒)-methyl (<i>R</i>,<i>E</i>)-4-[(2<i>R</i>,4<i>R</i>)-2-amino-2-trichloromethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylbut-2-enoate
• Authors of publication: Oishi, Takeshi; Kidena, Mayu; Sugai, Tomoya; Sato, Takaaki; Chida, Noritaka
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 7
• Pages of publication: 983 - 986
• a: 5.8494 ± 0.0004 Å
• b: 12.6458 ± 0.0008 Å
• c: 9.5658 ± 0.0006 Å
• α: 90°
• β: 104.763 ± 0.002°
• γ: 90°
• Cell volume: 684.23 ± 0.08 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0332
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0573
• Weighted residual factors for all reflections included in the refinement: 0.0598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes