Information card for entry 2018183

Structure parameters

• Chemical name: (±)-methyl 3-<i>exo</i>,6-<i>exo</i>-dibromo-7-(diphenylmethylidene)-5-<i>endo</i>- hydroxy-3-<i>endo</i>-nitrobicyclo[2.2.1]heptane-2-<i>exo</i>-carboxylate
• Formula: C22 H19 Br2 N O5
• Calculated formula: C22 H19 Br2 N O5
• 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: 15.8724 ± 0.0008 Å
• b: 9.0341 ± 0.0004 Å
• c: 15.0064 ± 0.0007 Å
• α: 90°
• β: 98.219 ± 0.002°
• γ: 90°
• Cell volume: 2129.71 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0734
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0511
• Weighted residual factors for all reflections included in the refinement: 0.0572
• Goodness-of-fit parameter for all reflections included in the refinement: 0.816
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes