Information card for entry 2233346

Structure parameters

• Chemical name: 2,3-Dibromo-6-methoxy-4-[(phenethylamino)methylidene]cyclohexa-2,5-dien-1- one methanol monosolvate
• Formula: C17 H19 Br2 N O3
• Calculated formula: C17 H19 Br2 N O3
• SMILES: BrC1=C(Br)C(=O)C(=CC1=CNCCc1ccccc1)OC.OC
• Title of publication: 2,3-Dibromo-6-methoxy-4-[(phenethylamino)methylidene]cyclohexa-2,5-dien-1-one methanol monosolvate
• Authors of publication: Ge, Rong-Bao; Chen, Yue-Hu; Wang, Feng-Ting; Wang, Shuang-Shuang; Qian, Shao-Song
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o117
• a: 8.752 ± 0.006 Å
• b: 16.308 ± 0.01 Å
• c: 13.001 ± 0.008 Å
• α: 90°
• β: 104.047 ± 0.006°
• γ: 90°
• Cell volume: 1800 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.1371
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes