Information card for entry 1543677

Structure parameters

• Formula: C23 H25 Cl2 N3 O4 S
• Calculated formula: C23 H25 Cl2 N3 O4 S
• SMILES: S(=O)(=O)(N=C1Nc2cc(C(=O)OC)ccc2N1C1CCCCCCC1)c1c(Cl)cccc1Cl
• 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: 12.078 ± 0.0005 Å
• b: 10.4524 ± 0.0005 Å
• c: 18.2579 ± 0.0008 Å
• α: 90°
• β: 93.831 ± 0.002°
• γ: 90°
• Cell volume: 2299.8 ± 0.18 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No