Information card for entry 7152662

Structure parameters

• Formula: C18 H14 Br Cl N2 O3
• Calculated formula: C18 H14 Br Cl N2 O3
• Title of publication: Highly regioselective nitrile oxide dipolar cycloadditions with ortho-nitrophenyl alkynes.
• Authors of publication: McIntosh, Melissa L.; Naffziger, Michael R.; Ashburn, Bradley O.; Zakharov, Lev N.; Carter, Rich G.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 46
• Pages of publication: 9204 - 9213
• a: 7.1538 ± 0.0006 Å
• b: 8.3848 ± 0.0007 Å
• c: 15.2827 ± 0.0013 Å
• α: 78.938 ± 0.001°
• β: 87.667 ± 0.001°
• γ: 75.921 ± 0.001°
• Cell volume: 872.63 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No