Information card for entry 2202276

Structure parameters

• Common name: bthr
• Chemical name: L-β-threonine lactone analogue
• Formula: C12 H13 N O3
• Calculated formula: C12 H13 N O3
• SMILES: c1(ccccc1)C(=O)N[C@H]1[C@H](OC(=O)C1)C
• Title of publication: 4(<i>R</i>)-(<i>N</i>-Benzoylamino)-5(<i>R</i>)-methyltetrahydrofuran-2-one: an <small>L</small>-β-threonine analogue
• Authors of publication: Mitsunobu Doi; Akiko Asano
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 10
• Pages of publication: o1486 - o1487
• a: 8.521 ± 0.001 Å
• b: 5.1143 ± 0.0006 Å
• c: 12.401 ± 0.002 Å
• α: 90°
• β: 99.098 ± 0.002°
• γ: 90°
• Cell volume: 533.62 ± 0.12 ų
• Cell temperature: 120 ± 0.2 K
• Ambient diffraction temperature: 120 ± 0.2 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: 0.0451
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes