Information card for entry 2229927

Structure parameters

• Chemical name: (3<i>R</i>,4<i>S</i>)-3,4-Isopropylidenedioxy-3,4-dihydro-2<i>H</i>-pyrrole 1-oxide
• Formula: C7 H11 N O3
• Calculated formula: C7 H11 N O3
• SMILES: O=N1=C[C@@H]2[C@H](C1)OC(O2)(C)C
• Title of publication: (3<i>R</i>,4<i>S</i>)-3,4-Isopropylidenedioxy-3,4-dihydro-2<i>H</i>-pyrrole 1-oxide
• Authors of publication: Flores, Mari Fe; Garcia, Pilar; M. Garrido, Narciso; Sanz, Francisca; Diez, David
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1116 - o1117
• a: 11.335 ± 0.002 Å
• b: 5.4467 ± 0.0011 Å
• c: 26.508 ± 0.005 Å
• α: 90°
• β: 101.4 ± 0.03°
• γ: 90°
• Cell volume: 1604.3 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes