Information card for entry 8101971

Structure parameters

• Chemical name: rel-(2R,3S)-2-bromomethyl-3-phenyl-3,4-dihydro-2H-pyrrole 1-oxide
• Formula: C11 H12 Br N O
• Calculated formula: C11 H12 Br N O
• SMILES: BrC[C@@H]1N(=O)=CC[C@H]1c1ccccc1.BrC[C@H]1N(=O)=CC[C@@H]1c1ccccc1
• Title of publication: Crystal structure of rel-(2R,3S)-2-bromomethyl-3-phenyl-3,4-dihydro- 2H-pyrrole 1-oxide, C~11~H~12~BrNO
• 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: 217 - 218
• a: 13.1274 ± 0.0007 Å
• b: 23.3094 ± 0.0011 Å
• c: 6.995 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2140.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1896
• Weighted residual factors for all reflections included in the refinement: 0.2074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No