Information card for entry 4034104

Structure parameters

• Chemical name: 3-Ethyl-2-methyl-1-thia-4a,9-diazafluoren-4-one
• Formula: C13 H12 N2 O S
• Calculated formula: C13 H12 N2 O S
• SMILES: c12c(cccc1)nc1n2C(=O)C(=C(S1)C)CC
• 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: 7.4456 ± 0.0004 Å
• b: 18.9043 ± 0.0012 Å
• c: 17.1999 ± 0.001 Å
• α: 90°
• β: 90.17 ± 0.003°
• γ: 90°
• Cell volume: 2420.9 ± 0.2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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 significantly intense reflections: 0.08488
• Weighted residual factors for significantly intense reflections: 0.08488
• Residual factor R(I) for significantly intense reflections: 0.06324
• Goodness-of-fit parameter for all reflections: 0.9859
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.54059 Å
• Diffraction radiation type: CuKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No