Information card for entry 2020972

Structure parameters

• Chemical name: 2-Amino-3-benzoyl-4,5,6,7-tetrahydrobenzo[<i>b</i>]thiophene
• Formula: C15 H15 N O S
• Calculated formula: C15 H15 N O 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: 9.208 ± 0.0004 Å
• b: 14.0485 ± 0.0007 Å
• c: 10.3826 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1343.08 ± 0.12 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes