Information card for entry 4024391

Structure parameters

• Formula: C7 H10 Br3 N O2
• Calculated formula: C7 H10 Br3 N O2
• SMILES: BrC(Br)(Br)[C@@H]1[C@@H](N(=O)=O)CCCC1.BrC(Br)(Br)[C@H]1[C@H](N(=O)=O)CCCC1
• 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: 7.735 ± 0.003 Å
• b: 13.855 ± 0.005 Å
• c: 10.472 ± 0.003 Å
• α: 90°
• β: 90.82 ± 0.03°
• γ: 90°
• Cell volume: 1122.1 ± 0.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0799
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No