Information card for entry 1519796

Structure parameters

• Formula: C14 H14 N4 O3 S
• Calculated formula: C14 H14 N4 O3 S
• SMILES: c1(c2c(cc(C)[nH]c2=O)nn1S(=O)(=O)c1ccc(cc1)C)N
• Title of publication: 3-Amino-6-methyl-2-(toluene-4-sulfonyl)-2,5-dihydro-pyrazolo[4,3-c]pyridin- 4-one
• Authors of publication: Collins, Ian; Horton, Peter N.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2007
• Pages of publication: 439
• a: 6.6318 ± 0.0003 Å
• b: 9.4254 ± 0.0004 Å
• c: 12.0872 ± 0.0004 Å
• α: 112.574 ± 0.002°
• β: 90.804 ± 0.002°
• γ: 96.144 ± 0.002°
• Cell volume: 692.39 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0785
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No