Information card for entry 1553247

Structure parameters

• Formula: C11 H12 Br N O2
• Calculated formula: C11 H12 Br N O2
• SMILES: O1CCN(CC1)C(=O)c1ccc(cc1)Br
• Title of publication: Four Step Total Synthesis of an H3Receptor Antagonist Using Only Tools Found in a Typical Teaching Laboratory
• Authors of publication: Smith, Catherine J.; Mansfield, Steven J.; Anderson, Edward A.; Burton, Jonathan W.
• Journal of publication: Journal of Chemical Education
• Year of publication: 2018
• Journal volume: 96
• Journal issue: 1
• Pages of publication: 137
• a: 9.9756 ± 0.0003 Å
• b: 9.9756 ± 0.0003 Å
• c: 9.8502 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 848.89 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.0189
• Residual factor for significantly intense reflections: 0.0188
• Weighted residual factors for all reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.0492
• Weighted residual factors for all reflections included in the refinement: 0.0493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0009
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No