Information card for entry 2020971

Structure parameters

• Chemical name: <i>N</i>-(3-Benzoyl-4,5,6,7-tetrahydrobenzo[<i>b</i>]thiophen-2-yl)-2-methoxybenzamide
• Formula: C23 H21 N O3 S
• Calculated formula: C23 H21 N O3 S
• SMILES: C(=O)(c1c(cccc1)OC)Nc1sc2c(c1C(=O)c1ccccc1)CCCC2
• 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: 8.5129 ± 0.0009 Å
• b: 12.923 ± 0.0014 Å
• c: 19.031 ± 0.002 Å
• α: 96.811 ± 0.005°
• β: 102.665 ± 0.006°
• γ: 105.321 ± 0.005°
• Cell volume: 1935.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1271
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1509
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes