Information card for entry 1507285

Structure parameters

• Formula: C21 H20 N2 O2 S
• Calculated formula: C21 H20 N2 O2 S
• SMILES: S1CCCC1C(N1C(=O)c2ccccc2C1)N1C(=O)c2ccccc2C1
• Title of publication: Generation and intramolecular reactivity of acyl radicals from alkynylthiol esters under reducing tin-free conditions.
• Authors of publication: Benati, Luisa; Calestani, Gianluca; Leardini, Rino; Minozzi, Matteo; Nanni, Daniele; Spagnolo, Piero; Strazzari, Samantha
• Journal of publication: Organic letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 8
• Pages of publication: 1313 - 1316
• a: 15.107 ± 0.002 Å
• b: 6.18 ± 0.001 Å
• c: 19.739 ± 0.003 Å
• α: 90 ± 0°
• β: 90 ± 0°
• γ: 90 ± 0°
• Cell volume: 1842.9 ± 0.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1
• Residual factor for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections: 0.2615
• Weighted residual factors for all reflections included in the refinement: 0.2287
• Goodness-of-fit parameter for all reflections: 1.015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No