Information card for entry 7155679

Structure parameters

• Chemical name: 3a
• Formula: C18 H13 N O2 S2
• Calculated formula: C18 H13 N O2 S2
• SMILES: N(/O)=C1/SC2Sc3c(C(=O)C=2C1c1ccc(C)cc1)cccc3
• Title of publication: K2CO3 catalyzed regioselective synthesis of thieno[2,3-b]thiochromen-4-one oximes: Access to the corresponding Amine and Nitroso derivatives
• Authors of publication: Mahato, Karuna; Ray Bagdi, Prasanta; Khan, Abu Taleb
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 8.1398 ± 0.0003 Å
• b: 12.3213 ± 0.0004 Å
• c: 16.5028 ± 0.0005 Å
• α: 90°
• β: 102.686 ± 0.002°
• γ: 90°
• Cell volume: 1614.71 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0721
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No