Information card for entry 8100276

Structure parameters

• Formula: C8 H12 Br N O3
• Calculated formula: C8 H12 Br N O3
• SMILES: BrC[C@@H]1N(=O)=C[C@@H]2OC(O[C@H]12)(C)C
• Title of publication: Crystal structure of (3S,4R,5R)-5-bromomethyl-3,4-isopropylidenedioxy- 3,4-dihydro-5H-pyrrole-1-oxide, C~8~H~12~BrNO~3~
• Authors of publication: Frey, Wolfgang; Bierer, Lars; Jäger, Volker
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2003
• Journal volume: 218
• Journal issue: 1
• Pages of publication: 107 - 108
• a: 5.7279 ± 0.0009 Å
• b: 7.5393 ± 0.0008 Å
• c: 12.5716 ± 0.0013 Å
• α: 106.535 ± 0.008°
• β: 95.896 ± 0.011°
• γ: 104.285 ± 0.011°
• Cell volume: 495.54 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0882
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No