Information card for entry 4027869

Structure parameters

• Chemical name: 1,3-dimethyl-4-(3-methyl-1H-indazol-1-yl)-1H-pyrrole-2,5-dione
• Formula: C14 H13 N3 O2
• Calculated formula: C14 H13 N3 O2
• SMILES: O=C1N(C(=O)C(=C1C)n1nc(c2ccccc12)C)C
• Title of publication: Thiazolo[3,4-b]indazole-2,2-dioxides as Masked Extended Dipoles: Pericyclic Reactions of Benzodiazafulvenium Methides
• Authors of publication: Maria I. L. Soares; Cláudio M. Nunes; Clara S. B. Gomes; Teresa M. V. D. Pinho e Melo
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 628 - 637
• a: 11.308 ± 0.002 Å
• b: 7.4047 ± 0.0015 Å
• c: 14.748 ± 0.003 Å
• α: 90°
• β: 101.928 ± 0.012°
• γ: 90°
• Cell volume: 1208.2 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0504
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No