Information card for entry 2239357

Structure parameters

• Common name: {2-[(2-Bromo-5-methoxybenzylidene)amino]-4,5,6,7-tetrahydrobenzo[<i>b</i>]thiophen-3-yl}(phenyl)methanone
• Chemical name: {2-[(2-Bromo-5-methoxybenzylidene)amino]-4,5,6,7-tetrahydrobenzo[<i>b</i>]thiophen-3-yl}(phenyl)methanone
• Formula: C23 H20 Br N O2 S
• Calculated formula: C23 H20 Br N O2 S
• SMILES: COc1ccc(c(c1)/C=N/c1sc2c(c1C(=O)c1ccccc1)CCCC2)Br
• Title of publication: {2-[(2-Bromo-5-methoxybenzylidene)amino]-4,5,6,7-tetrahydrobenzo[<i>b</i>]thiophen-3-yl}(phenyl)methanone
• Authors of publication: Kaur, Manpreet; Jasinski, Jerry P.; Yamuna, Thammarse S.; Yathirajan, H. S.; Byrappa, K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 5
• Pages of publication: o581 - o582
• a: 8.84813 ± 0.00017 Å
• b: 12.5563 ± 0.0002 Å
• c: 18.4384 ± 0.0004 Å
• α: 90°
• β: 102.363 ± 0.002°
• γ: 90°
• Cell volume: 2001 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 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: 0.0356
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes