Information card for entry 4024389

Structure parameters

• Formula: C11 H12 Br3 N O4
• Calculated formula: C11 H12 Br3 N O4
• SMILES: BrC(Br)(Br)C(CN(=O)=O)c1c(OC)ccc(OC)c1
• Title of publication: Facile Synthesis of β-Tribromomethyl and Dibromomethylenated Nitroalkanes via Conjugate Addition of Bromoform to Nitroalkenes
• Authors of publication: Bichismita Sahu; Guddeangadi N. Gururaja; Shaikh M. Mobin; Irishi N. N. Namboothiri
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 2601 - 2604
• a: 10.433 ± 0.003 Å
• b: 11.751 ± 0.003 Å
• c: 12.122 ± 0.003 Å
• α: 90°
• β: 91.12 ± 0.02°
• γ: 90°
• Cell volume: 1486 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0916
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 0.783
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No