Information card for entry 4034105

Structure parameters

• Chemical name: 2-Methyl-1-thia-4a,9-diazafluoren-4-one
• Formula: C11 H8 N2 O S
• Calculated formula: C11 H8 N2 O S
• SMILES: S1c2n(c3c(n2)cccc3)C(=O)C=C1C
• 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: 7.4512 ± 0.0002 Å
• b: 10.1767 ± 0.0003 Å
• c: 13.2955 ± 0.0004 Å
• α: 90°
• β: 94.481 ± 0.002°
• γ: 90°
• Cell volume: 1005.1 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.09
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.239
• Weighted residual factors for all reflections included in the refinement: 0.2558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No