Information card for entry 7120373

Structure parameters

• Chemical name: 2-anilino-3-cyanobenzo[b]thiophene
• Formula: C15 H10 N2 S
• Calculated formula: C15 H10 N2 S
• SMILES: c1cccc2c1sc(c2C#N)Nc1ccccc1
• Title of publication: Chemoselective Ullmann Coupling at Room Temperature: A Facile Access to 2-Aminobenzo[b]thiophenes
• Authors of publication: Janni, Manojkumar; Thriupathi, Annaram; Arora, Sahil; Peruncheralathan, Saravanan
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 3.905 ± 0.005 Å
• b: 12.317 ± 0.005 Å
• c: 13.486 ± 0.005 Å
• α: 74.773 ± 0.005°
• β: 83.574 ± 0.005°
• γ: 81.477 ± 0.005°
• Cell volume: 617.2 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0923
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No