Information card for entry 7110319

Structure parameters

• Formula: C17 H17 N O3
• Calculated formula: C17 H17 N O3
• SMILES: O=C1[C@H]2[C@@H]3CCC[C@@H]3[C@@H]1[C@H](C=C2)c1c(N(=O)=O)cccc1.O=C1[C@@H]2[C@H]3CCC[C@H]3[C@H]1[C@@H](C=C2)c1c(N(=O)=O)cccc1
• Title of publication: Palladium catalyzed arylation reactions of meta photocycloadducts
• Authors of publication: Penkett, Clive S.; Sims, Rupert O.; French, Richard; Dray, Lauriane; Roome, Stephen J.; Hitchcock, Peter B.
• Journal of publication: Chemical Communications
• Year of publication: 2004
• Journal issue: 17
• Pages of publication: 1932 - 1933
• a: 7.9469 ± 0.0003 Å
• b: 16.7131 ± 0.0005 Å
• c: 10.3861 ± 0.0004 Å
• α: 90°
• β: 93.298 ± 0.001°
• γ: 90°
• Cell volume: 1377.17 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0472
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No