Information card for entry 4037288

Structure parameters

• Formula: C13 H7 N O2 S
• Calculated formula: C13 H7 N O2 S
• SMILES: C1(=O)C(=O)c2cccc3c2N1Cc1c3scc1
• Title of publication: Conjugated Thiophene-Fused Isatin Dyes through Intramolecular Direct Arylation.
• Authors of publication: Nitti, Andrea; Signorile, Marco; Boiocchi, Massimo; Bianchi, Gabriele; Po, Riccardo; Pasini, Dario
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 22
• Pages of publication: 11035 - 11042
• a: 5.3775 ± 0.0006 Å
• b: 31.052 ± 0.005 Å
• c: 12.3237 ± 0.0013 Å
• α: 90°
• β: 90.673 ± 0.011°
• γ: 90°
• Cell volume: 2057.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1165
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No