Information card for entry 2230132

Structure parameters

• Chemical name: 3-(5-Chloronaphthalene-1-sulfonamido)-2-(2-hydroxyethyl)-4,5,6,7-tetrahydro- 2<i>H</i>-pyrazolo[4,3-<i>c</i>]pyridin-5-ium chloride
• Formula: C18 H20 Cl2 N4 O3 S
• Calculated formula: C18 H20 Cl2 N4 O3 S
• SMILES: c1(cccc2c1cccc2S(=O)(=O)Nc1c2c(CC[NH2+]C2)nn1CCO)Cl.[Cl-]
• Title of publication: 3-(5-Chloronaphthalene-1-sulfonamido)-2-(2-hydroxyethyl)-4,5,6,7-tetrahydro-2<i>H</i>-pyrazolo[4,3-<i>c</i>]pyridin-5-ium chloride
• Authors of publication: Bai, Xiao-Guang; Liu, Hong-Tao; Wang, Yu-Cheng; Wang, Ju-Xian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1103
• a: 14.79 ± 0.003 Å
• b: 10.432 ± 0.002 Å
• c: 13.155 ± 0.003 Å
• α: 90°
• β: 103.84 ± 0.03°
• γ: 90°
• Cell volume: 1970.7 ± 0.8 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• 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: 0.0521
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes