Information card for entry 2234452

Structure parameters

• Chemical name: (6<i>Z</i>)-4-Bromo-6-{[(2-hydroxyethyl)amino]methylidene}cyclohexa- 2,4-dien-1-one
• Formula: C9 H10 Br N O2
• Calculated formula: C9 H10 Br N O2
• SMILES: BrC1=C/C(C(=O)C=C1)=C/NCCO
• Title of publication: (6<i>Z</i>)-4-Bromo-6-{[(2-hydroxyethyl)amino]methylidene}cyclohexa-2,4-dien-1-one
• Authors of publication: Mohamed, Shaaban K.; Akkurt, Mehmet; Elhamid, Antar A. Abd; Singh, Kuldip; Potgieter, Herman
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1020
• a: 4.4534 ± 0.0017 Å
• b: 11.523 ± 0.004 Å
• c: 18.212 ± 0.007 Å
• α: 90°
• β: 95.703 ± 0.007°
• γ: 90°
• Cell volume: 930 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0582
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes