Information card for entry 1504330

Structure parameters

• Chemical name: 1-Benzyl-4-isopropyl-7-tosyl-3,4-dihydro-1H-pyrrolo[3,4-b]pyridin-2(6H)-one
• Formula: C24 H26 N2 O3 S
• Calculated formula: C24 H26 N2 O3 S
• SMILES: O=S(=O)(c1[nH]cc2C(CC(=O)N(Cc3ccccc3)c12)C(C)C)c1ccc(cc1)C
• Title of publication: [3 + 2] Cycloaddition Reactions in the Synthesis of Triazolo[4,5-b]pyridin-5-ones and Pyrrolo[3,4-b]pyridin-2-ones
• Authors of publication: Gao, Yongnian; Lam, Yulin
• Journal of publication: Journal of Combinatorial Chemistry
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 2
• Pages of publication: 327
• a: 14.6152 ± 0.0005 Å
• b: 8.5366 ± 0.0003 Å
• c: 17.6486 ± 0.0007 Å
• α: 90°
• β: 103.961 ± 0.001°
• γ: 90°
• Cell volume: 2136.87 ± 0.14 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 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: 0.0498
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No