Information card for entry 4033449

Structure parameters

• Formula: C20 H14 O4 S2
• Calculated formula: C20 H14 O4 S2
• SMILES: s1c2C(=O)C(=O)c3c(c2c(C(=O)c2occc2)c1SCCC)cccc3
• Title of publication: Copper-Catalyzed One-Pot Cross-Dehydrogenative Thienannulation: Chemoselective Access to Naphtho[2,1-b]thiophene-4,5-diones and Subsequent Transformation to Benzo[a]thieno[3,2-c]phenazines.
• Authors of publication: Shukla, Gaurav; Srivastava, Abhijeet; Yadav, Dhananjay; Singh, Maya Shankar
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 4
• Pages of publication: 2173 - 2181
• a: 8.198 ± 0.005 Å
• b: 8.834 ± 0.005 Å
• c: 12.549 ± 0.005 Å
• α: 94.382 ± 0.005°
• β: 96.169 ± 0.005°
• γ: 111.538 ± 0.005°
• Cell volume: 833.8 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0428
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No