Information card for entry 8101162

Structure parameters

• Formula: C16 H20 Br N O4
• Calculated formula: C16 H20 Br N O4
• SMILES: Br[C@@H]1CON(Cc2ccccc2)[C@@H](C1=O)[C@@H]1OC(OC1)(C)C
• Title of publication: Crystal structure of (3R,5R,4'S)-2-benzyl-5-bromo-3-(2',2'-dimethyl- 1',3'-dioxolan-4'-yl)-3,4,5,6-tetrahydro-2H-1,2-oxazin-4-one, C~16~H~20~BrNO~4~
• Authors of publication: Pulz, R.; Schade, W.; Reißig, H.-U.; Rademacher, O.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2000
• Journal volume: 215
• Journal issue: 1
• Pages of publication: 73 - 74
• a: 6.0534 ± 0.001 Å
• b: 11.703 ± 0.004 Å
• c: 22.88 ± 0.009 Å
• α: 90 ± 0.05°
• β: 90 ± 0.05°
• γ: 90 ± 0.05°
• Cell volume: 1620.8 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0944
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No