Information card for entry 2020720

Structure parameters

• Chemical name: 1-(4-Fluorophenyl)-5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1<i>H</i>-pyrazolo[4,3-<i>c</i>]pyridine
• Formula: C21 H19 F4 N3 O2 S
• Calculated formula: C21 H19 F4 N3 O2 S
• SMILES: n1(nc(c2CN(CCc12)S(=O)(=O)C)c1ccc(cc1)C(F)(F)F)Cc1ccc(F)cc1
• 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: 19.7282 ± 0.0006 Å
• b: 9.7644 ± 0.0003 Å
• c: 20.7157 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3990.5 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0987
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1592
• Weighted residual factors for all reflections included in the refinement: 0.2102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes