Information card for entry 4033834

Structure parameters

• Formula: C20 H19 N O3 S
• Calculated formula: C20 H19 N O3 S
• SMILES: c1(ccc(cc1)C)S1(c2ccc(cc2C2=C(C(C)(C)OC2=O)N=1)C)=O
• Title of publication: Synthesis of Furanone-Fused 1,2-Benzothiazine by Rh(III)-Catalyzed C-H Activation: Regioselective Oxidative Annulation Leading to in Situ Lactonization in One Pot.
• Authors of publication: Hanchate, Vinayak; Kumar, Anil; Prabhu, Kandikere Ramaiah
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 17
• Pages of publication: 11335 - 11342
• a: 9.9108 ± 0.0006 Å
• b: 23.4525 ± 0.0013 Å
• c: 7.862 ± 0.0005 Å
• α: 90°
• β: 90.494 ± 0.006°
• γ: 90°
• Cell volume: 1827.32 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0954
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1432
• Weighted residual factors for all reflections included in the refinement: 0.1676
• 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