Information card for entry 7155680

Structure parameters

• Chemical name: 5a
• Formula: C17 H9 N O2 S2
• Calculated formula: C17 H9 N O2 S2
• SMILES: N(=O)c1sc2Sc3ccccc3C(=O)c2c1c1ccccc1
• 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: 6.3128 ± 0.0003 Å
• b: 18.0467 ± 0.0009 Å
• c: 12.6157 ± 0.0005 Å
• α: 90°
• β: 96.132 ± 0.004°
• γ: 90°
• Cell volume: 1429.02 ± 0.11 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: 0.0782
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No