Information card for entry 7128978

Structure parameters

• Common name: cs1av_2l
• Formula: C18 H18 Br N O3 S
• Calculated formula: C18 H18 Br N O3 S
• SMILES: Brc1ccc2COC(CN(c2c1)S(=O)(=O)c1ccc(cc1)C)C=C
• Title of publication: Pd-Catalyzed allylic C-H activation to seven-membered <i>N</i>,<i>O</i>-heterocycles.
• Authors of publication: Velasco-Rubio, Álvaro; Varela, Jesús A; Saá, Carlos
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 83
• Pages of publication: 10915 - 10918
• a: 11.3536 ± 0.0008 Å
• b: 9.6592 ± 0.0007 Å
• c: 16.8001 ± 0.0012 Å
• α: 90°
• β: 107.174 ± 0.003°
• γ: 90°
• Cell volume: 1760.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0724
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1499
• Weighted residual factors for all reflections included in the refinement: 0.1572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No