Information card for entry 4037486

Structure parameters

• Formula: C18 H15 N O3 S
• Calculated formula: C18 H15 N O3 S
• SMILES: S(=O)(=O)(Nc1c(cc2c(cccc2)c1)C=O)c1ccc(C)cc1
• 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: 7.7523 ± 0.0006 Å
• b: 9.9375 ± 0.0008 Å
• c: 10.9445 ± 0.0008 Å
• α: 83.039 ± 0.007°
• β: 79.544 ± 0.006°
• γ: 72.21 ± 0.007°
• Cell volume: 787.55 ± 0.11 ų
• Cell temperature: 298 ± 10 K
• Ambient diffraction temperature: 298 ± 10 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: 0.1011
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No