Information card for entry 2018182

Structure parameters

• Chemical name: (±)-methyl 3-<i>exo</i>,6-<i>exo</i>-dibromo-5-<i>endo</i>-hydroxy-3-<i>endo</i>- nitrobicyclo[2.2.1]heptane-2-<i>exo</i>-carboxylate
• Formula: C9 H11 Br2 N O5
• Calculated formula: C9 H11 Br2 N O5
• SMILES: [C@H]12[C@H]([C@@]([C@H]([C@@H]([C@H]1Br)O)C2)(N(=O)=O)Br)C(=O)OC.[C@@H]12[C@@H]([C@]([C@@H]([C@H]([C@@H]1Br)O)C2)(N(=O)=O)Br)C(=O)OC
• Title of publication: Extensive hydrogen and halogen bonding, and absence of intramolecular hydrogen bonding between alcohol and nitro groups in a series of <i>endo</i>-nitronorbornanol compounds
• Authors of publication: Lemmerer, Andreas; Michael, Joseph P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o288 - o293
• a: 6.7221 ± 0.0002 Å
• b: 7.7353 ± 0.0003 Å
• c: 12.1546 ± 0.0005 Å
• α: 88.296 ± 0.003°
• β: 80.595 ± 0.003°
• γ: 69.323 ± 0.003°
• Cell volume: 583.08 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0672
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes