Information card for entry 4023975

Structure parameters

• Formula: C17 H16 F N O2 S
• Calculated formula: C17 H16 F N O2 S
• SMILES: s1ccc2cc(n(c12)C(=O)OC(C)(C)C)c1ccc(F)cc1
• Title of publication: A General Modular Method of Azaindole and Thienopyrrole Synthesis via Pd-Catalyzed Tandem Couplings of gem-Dichloroolefins
• Authors of publication: Yuan-Qing Fang; Josephine Yuen; Mark Lautens
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 5152 - 5160
• a: 11.0547 ± 0.0007 Å
• b: 8.6515 ± 0.0004 Å
• c: 17.2969 ± 0.0013 Å
• α: 90°
• β: 106.756 ± 0.003°
• γ: 90°
• Cell volume: 1584.03 ± 0.17 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.1185
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.1552
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No