Information card for entry 8100277

Structure parameters

• Formula: C8 H12 Br N O3
• Calculated formula: C8 H12 Br N O3
• SMILES: BrC[C@H]1N(=O)=C[C@H]2[C@@H]1OC(O2)(C)C
• Title of publication: Crystal structure of (3S,4R,5S)-5-bromomethyl-3,4-isopropylidenedioxy- 3,4-dihydro-5H-pyrrole-1-oxid, C~8~H~12~BrNO~3~
• Authors of publication: Frey, Wolfgang; Redcliffe, James Leo; Jäger, Volker
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2003
• Journal volume: 218
• Journal issue: 1
• Pages of publication: 109 - 110
• a: 6.3805 ± 0.0013 Å
• b: 17.294 ± 0.004 Å
• c: 9.254 ± 0.002 Å
• α: 90°
• β: 98.39 ± 0.017°
• γ: 90°
• Cell volume: 1010.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No