Information card for entry 1543679

Structure parameters

• Formula: C32 H25 N3 O5 S
• Calculated formula: C32 H25 N3 O5 S
• SMILES: S1(=O)(=O)N2C(N(CCCOC)c3cc4c(c(oc(=O)c4cc23)c2ccccc2)c2ccccc2)=Nc2ccccc12
• 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: 10.3849 ± 0.0004 Å
• b: 11.4904 ± 0.0005 Å
• c: 12.6969 ± 0.0005 Å
• α: 91.474 ± 0.002°
• β: 97.59 ± 0.002°
• γ: 115.976 ± 0.002°
• Cell volume: 1344.14 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No