Information card for entry 8101970

Structure parameters

• Chemical name: (2RS)-2-bromomethyl-4,4-dimethyl-3,4-dihydro-2H-pyrrole 1-oxide hemi-hydrobromide
• Formula: C7 H12.5 Br1.5 N O
• Calculated formula: C7 H12.5 Br1.5 N O
• SMILES: BrCC1[N+](=CC(C1)(C)C)O.[Br-]
• Title of publication: Crystal structure of (2RS)-2-bromomethyl-4,4-dimethyl-3,4-dihydro- 2H-pyrrole 1-oxide hemi(hydrobromide), C~7~H~12~BrNO · ½HBr
• Authors of publication: Frey, W.; Gulla, M.; Jäger, V.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2006
• Journal volume: 221
• Journal issue: 2
• Pages of publication: 215 - 216
• a: 22.249 ± 0.002 Å
• b: 8.5709 ± 0.001 Å
• c: 11.0831 ± 0.001 Å
• α: 90°
• β: 117.037 ± 0.008°
• γ: 90°
• Cell volume: 1882.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No