Information card for entry 2212681

Structure parameters

• Chemical name: tert-Butyl 3a-chloro-2-methylperhydro-2,6a-epoxyoxireno[e]isoindole-5-carboxylate
• Formula: C14 H20 Cl N O4
• Calculated formula: C14 H20 Cl N O4
• SMILES: C1[C@@]2(C[C@]3([C@H]4[C@@H]([C@]2(CN1C(=O)OC(C)(C)C)O3)O4)C)Cl.C1[C@]2(C[C@@]3([C@@H]4[C@H]([C@@]2(CN1C(=O)OC(C)(C)C)O3)O4)C)Cl
• Title of publication: <i>tert</i>-Butyl 3a-chloro-2-methylperhydro-2,6a-epoxyoxireno[<i>e</i>]isoindole-5-carboxylate
• Authors of publication: Koşar, Başak; Karaarslan, Muhsin; Yıldız, Yaşar Kemal; Demircan, Aydın; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1169 - o1170
• a: 18.4023 ± 0.0017 Å
• b: 8.7063 ± 0.001 Å
• c: 9.8475 ± 0.0009 Å
• α: 90°
• β: 93.894 ± 0.007°
• γ: 90°
• Cell volume: 1574.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2137
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes