Information card for entry 2210209

Structure parameters

• Chemical name: (2S,7R)-2-Benzyloxy-7-bromomethyl-1,2,7-trimethylbicyclo[2.2.1]heptane
• Formula: C18 H25 Br O
• Calculated formula: C18 H25 Br O
• SMILES: BrC[C@@]1(C)[C@@]2([C@@](C[C@H]1CC2)(C)OCc1ccccc1)C
• Title of publication: (2<i>S</i>,7<i>R</i>)-2-Benzyloxy-7-bromomethyl-1,2,7-trimethylbicyclo[2.2.1]heptane
• Authors of publication: Ya-Wen Wang; Yu Peng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o3885 - o3886
• a: 7.1721 ± 0.0003 Å
• b: 7.9624 ± 0.0003 Å
• c: 14.5849 ± 0.0006 Å
• α: 90°
• β: 95.719 ± 0.002°
• γ: 90°
• Cell volume: 828.76 ± 0.06 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes