Information card for entry 2241718

Structure parameters

• Chemical name: (<i>E</i>)-2-[(2-Bromopyridin-3-yl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1(2<i>H</i>)-one
• Formula: C17 H14 Br N O2
• Calculated formula: C17 H14 Br N O2
• SMILES: Brc1ncccc1/C=C1\CCc2c(C1=O)ccc(OC)c2
• Title of publication: Crystal structure of (<i>E</i>)-2-[(2-bromopyridin-3-yl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1(2<i>H</i>)-one and 3-[(<i>E</i>)-(6-methoxy-1-oxo-1,2,3,4-tetrahydronaphthalen-2-ylidene)methyl]pyridin-2(1<i>H</i>)-one
• Authors of publication: Zingales, Sarah K.; Moore, Morgan E.; Goetz, Andrew D.; Padgett, Clifford W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 7
• Pages of publication: 955 - 958
• a: 8.885 ± 0.008 Å
• b: 14.253 ± 0.013 Å
• c: 11.583 ± 0.011 Å
• α: 90°
• β: 92.76 ± 0.009°
• γ: 90°
• Cell volume: 1465 ± 2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes