Information card for entry 7131142

Structure parameters

• Chemical name: 2,4-dibromo-N,N-dimethyl-1H-pyrrole-1-sulfonamide
• Formula: C6 H8 Br2 N2 O2 S
• Calculated formula: C6 H8 Br2 N2 O2 S
• SMILES: Brc1cn(S(=O)(=O)N(C)C)c(Br)c1
• Title of publication: Regiocontrolled halogen dance of 2,5-dibromopyrroles using equilibrium between dibromopyrrolyllithiums.
• Authors of publication: Okumi, Tatsuki; Mori, Atsunori; Okano, Kentaro
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 8
• Pages of publication: 1046 - 1049
• a: 12.6616 ± 0.0004 Å
• b: 10.2608 ± 0.0003 Å
• c: 7.9533 ± 0.0003 Å
• α: 90°
• β: 98.12 ± 0.003°
• γ: 90°
• Cell volume: 1022.92 ± 0.06 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 6
• 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: 0.0405
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0546
• Weighted residual factors for all reflections included in the refinement: 0.0576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No