Information card for entry 4035648

Structure parameters

• Formula: C17 H15 N O2 S
• Calculated formula: C17 H15 N O2 S
• SMILES: S(=O)(=O)(Nc1c2cccccc2cc1)c1ccc(C)cc1
• Title of publication: Catalytic Functionalization of C-H Bonds of Azulene by Carbene/Nitrene Incorporation.
• Authors of publication: Carreras, Javier; Popowski, Yanay; Caballero, Ana; Amir, Elizabeth; Pérez, Pedro J
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 18
• Pages of publication: 11125 - 11132
• a: 6.7378 ± 0.0003 Å
• b: 8.7192 ± 0.0004 Å
• c: 24.6946 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1450.76 ± 0.12 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No