Information card for entry 4034103

Structure parameters

• Chemical name: 3-Ethyl-6,7-Dimethoxy-2-methyl-1-thia-4a,9-diazafluoren-4-one
• Formula: C15 H16 N2 O3 S
• Calculated formula: C15 H16 N2 O3 S
• SMILES: S1C(=C(C(=O)n2c3c(nc12)cc(OC)c(OC)c3)CC)C
• Title of publication: Palladium-Catalyzed Cyclocarbonylation Approach to Thiadiazafluorenones: A Correction.
• Authors of publication: Veltri, Lucia; Amuso, Roberta; Cuocci, Corrado; Vitale, Paola; Gabriele, Bartolo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 13
• Pages of publication: 8743 - 8749
• a: 4.8454 ± 0.0002 Å
• b: 15.6407 ± 0.0007 Å
• c: 19.1694 ± 0.0008 Å
• α: 90°
• β: 96.044 ± 0.003°
• γ: 90°
• Cell volume: 1444.69 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 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: 0.0764
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1456
• Weighted residual factors for all reflections included in the refinement: 0.155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.207
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No