Information card for entry 4022762

Structure parameters

• Formula: C10 H7 Br3 N2 O
• Calculated formula: C10 H7 Br3 N2 O
• SMILES: c12n(=O)c(c(nc1cc(Br)cc2)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: 7.483 ± 0.002 Å
• b: 7.6916 ± 0.0019 Å
• c: 10.345 ± 0.003 Å
• α: 100.412 ± 0.009°
• β: 93.102 ± 0.005°
• γ: 95.459 ± 0.01°
• Cell volume: 581.4 ± 0.3 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: 0.0299
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0667
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 0.739
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No