Information card for entry 2204222

Structure parameters

• Chemical name: 4-(3-Allyloxy-2-bromophenoxy)but-2-enenitrile
• Formula: C13 H12 Br N O2
• Calculated formula: C13 H12 Br N O2
• SMILES: Brc1c(OC/C=C/C#N)cccc1OCC=C
• Title of publication: 4-(3-Allyloxy-2-bromophenoxy)but-2-enenitrile
• Authors of publication: Kirsop, Peter; Storey, John M. D.; Harrison, William T. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: o1636 - o1638
• a: 4.3681 ± 0.0003 Å
• b: 19.1969 ± 0.0012 Å
• c: 15.027 ± 0.0009 Å
• α: 90°
• β: 97.57 ± 0.004°
• γ: 90°
• Cell volume: 1249.09 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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 all reflections: 0.0972
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes