Information card for entry 1543678

Structure parameters

• Formula: C19 H18 Cl N3 O5 S
• Calculated formula: C19 H18 Cl N3 O5 S
• SMILES: c1(cccc2c1S(=O)(=O)N1C(=N2)N(c2ccc(cc12)C(=O)OC)CCCOC)Cl
• Title of publication: Rhodium-Catalyzed Regioselective Synthesis of Isocoumarins through Benzothiadiazine-Fused Frameworks.
• Authors of publication: Dalvi, Prashant B.; Lin, Kuang-Ling; Kulkarni, Manohar V.; Sun, Chung-Ming
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 15
• Pages of publication: 3706 - 3709
• a: 10.4885 ± 0.0003 Å
• b: 12.1708 ± 0.0004 Å
• c: 14.9547 ± 0.0004 Å
• α: 90°
• β: 97.746 ± 0.001°
• γ: 90°
• Cell volume: 1891.6 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0372
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No