Information card for entry 4037485

Structure parameters

• Formula: C15 H15 N O4 S
• Calculated formula: C15 H15 N O4 S
• SMILES: S(=O)(=O)(c1ccc(C)cc1)Nc1c(c(ccc1)OC)C=O
• Title of publication: Iridium-Catalyzed ortho-C(sp²)-H Amidation of Benzaldehydes with Organic Azides.
• Authors of publication: Mu, Delong; Wang, Xinmou; Chen, Gong; He, Gang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 8
• Pages of publication: 4497 - 4503
• a: 5.9655 ± 0.0005 Å
• b: 8.3443 ± 0.0004 Å
• c: 29.031 ± 0.002 Å
• α: 90°
• β: 93.06 ± 0.008°
• γ: 90°
• Cell volume: 1443.04 ± 0.17 ų
• Cell temperature: 298 ± 10 K
• Ambient diffraction temperature: 298 ± 10 K
• Number of distinct elements: 5
• 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: 0.0902
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No