Information card for entry 2220972

Structure parameters

• Chemical name: 1-(8-Bromo-2-methyl-4-thioxo-3,4,5,6-tetrahydro-2<i>H</i>-2,6-methano-1,3- benzoxazocin-11-yl)ethanone
• Formula: C14 H14 Br N O2 S
• Calculated formula: C14 H14 Br N O2 S
• SMILES: S=C1C[C@@H]2c3cc(Br)ccc3O[C@](N1)([C@H]2C(=O)C)C.S=C1C[C@H]2c3cc(Br)ccc3O[C@@](N1)([C@@H]2C(=O)C)C
• Title of publication: 1-(8-Bromo-2-methyl-4-thioxo-3,4,5,6-tetrahydro-2<i>H</i>-2,6-methano-1,3-benzoxazocin-11-yl)ethanone
• Authors of publication: Palamarchuk, G. V.; Borisov, O. V.; Kovalenko, S. S.; Chernykh, V. P.; Kovalenko, S. M.; Baumer, V. N.; Shishkin, O. V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o461
• a: 8.213 ± 0.005 Å
• b: 11.625 ± 0.007 Å
• c: 15.156 ± 0.01 Å
• α: 98.67 ± 0.05°
• β: 99.09 ± 0.05°
• γ: 101.81 ± 0.05°
• Cell volume: 1373.3 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0873
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes