Information card for entry 2020722

Structure parameters

• Chemical name: 1-(3-methylphenyl)-5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1<i>H</i>-pyrazolo[4,3-<i>c</i>]pyridine
• Formula: C22 H22 F3 N3 O2 S
• Calculated formula: C22 H22 F3 N3 O2 S
• Title of publication: Three closely related 4,5,6,7-tetrahydro-1<i>H</i>-pyrazolo[4,3-<i>c</i>]pyridines: synthesis, molecular conformations and hydrogen bonding in zero, one and two dimensions
• Authors of publication: Sagar, Belakavadi K.; Harsha, Kachigere B.; Yathirajan, Hemmige S.; Rangappa, Kanchugarakoppal S.; Rathore, Ravindranath S.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 3
• Pages of publication: 298 - 304
• a: 13.8408 ± 0.001 Å
• b: 8.7145 ± 0.0006 Å
• c: 18.0898 ± 0.0013 Å
• α: 90°
• β: 106.47 ± 0.002°
• γ: 90°
• Cell volume: 2092.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0809
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes