Information card for entry 7158829

Structure parameters

• Formula: C23 H23 Br2 N2 O6 P S
• Calculated formula: C23 H23 Br2 N2 O6 P S
• SMILES: Brc1ccc(S(=O)(=NC(P(=O)(OCC)OCC)c2ccc(N(=O)=O)cc2)c2ccc(Br)cc2)cc1
• Title of publication: One-pot Synthesis of α-sulfoximinophosphonate via Kabachnik–Fields Reactions
• Authors of publication: Natarajan, K.; Sharma, Suraj; C. P., Irfana Jesin; Kataria, Ramesh; Nandi, Ganesh Chandra
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 9.8628 ± 0.0003 Å
• b: 11.0438 ± 0.0006 Å
• c: 12.7968 ± 0.0007 Å
• α: 73.419 ± 0.005°
• β: 86.038 ± 0.004°
• γ: 82.267 ± 0.004°
• Cell volume: 1323.06 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1063
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No