Information card for entry 4024390

Structure parameters

• Formula: C6 H8 Br3 N O3
• Calculated formula: C6 H8 Br3 N O3
• SMILES: BrC(Br)(Br)[C@@H]1OCCC[C@H]1N(=O)=O.BrC(Br)(Br)[C@H]1OCCC[C@@H]1N(=O)=O
• 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: 7.8886 ± 0.0011 Å
• b: 10.8447 ± 0.0013 Å
• c: 12.5544 ± 0.0013 Å
• α: 90°
• β: 93.54 ± 0.009°
• γ: 90°
• Cell volume: 1072 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0411
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No