Information card for entry 2020970

Structure parameters

• Chemical name: <i>N</i>-(3-Benzoyl-4,5,6,7-tetrahydrobenzo[<i>b</i>]thiophen-2-yl)-2,6-difluorobenzamide
• Formula: C22 H17 F2 N O2 S
• Calculated formula: C22 H17 F2 N O2 S
• Title of publication: Four closely related <i>N</i>-(3-benzoyl-4,5,6,7-tetrahydrobenzo[<i>b</i>]thiophen-2-yl)benzamides: order <i>versus</i> disorder, and similar molecular conformations but different modes of supramolecular aggregation, with a new disordered refinement of 2-amino-3-benzoyl-4,5,6,7-tetrahydrobenzo[<i>b</i>]thiophene
• Authors of publication: Sagar, Belakavadi K.; Yathirajan, Hemmige S.; Rathore, Ravindranath S.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 1
• Pages of publication: 45 - 53
• a: 7.6718 ± 0.0003 Å
• b: 9.8833 ± 0.0003 Å
• c: 13.5925 ± 0.0005 Å
• α: 104.925 ± 0.004°
• β: 95.476 ± 0.002°
• γ: 103.633 ± 0.003°
• Cell volume: 954.32 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes