Information card for entry 4022764

Structure parameters

• Formula: C10 H7 Br2 N3 O3
• Calculated formula: C10 H7 Br2 N3 O3
• SMILES: c12n(=O)c(c(nc1ccc(N(=O)=O)c2)CBr)CBr
• Title of publication: An Improved Understanding of the Reaction of Bis(bromomethyl)quinoxaline 1-N-Oxides with Amines Using Substituent Effects
• Authors of publication: Kathryn M. Evans; Alexandra M. Z. Slawin; Tomas Lebl; Douglas Philp; Nicholas J. Westwood
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 3186 - 3193
• a: 7.314 ± 0.0013 Å
• b: 7.7055 ± 0.0011 Å
• c: 11.226 ± 0.003 Å
• α: 87.946 ± 0.015°
• β: 89.412 ± 0.013°
• γ: 72.355 ± 0.01°
• Cell volume: 602.5 ± 0.2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0314
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No