Information card for entry 1503413

Structure parameters

• Formula: C22 H23 N O3
• Calculated formula: C22 H23 N O3
• SMILES: O([C@H]1C=CCC[C@]1(N(=O)=O)C/C=C/c1ccccc1)Cc1ccccc1.O([C@@H]1C=CCC[C@@]1(N(=O)=O)C/C=C/c1ccccc1)Cc1ccccc1
• Title of publication: Rapid decarboxylative allylation of nitroalkanes.
• Authors of publication: Grenning, Alexander J.; Tunge, Jon A.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 4
• Pages of publication: 740 - 742
• a: 5.857 ± 0.003 Å
• b: 19.125 ± 0.01 Å
• c: 16.336 ± 0.009 Å
• α: 90°
• β: 90.26 ± 0.01°
• γ: 90°
• Cell volume: 1829.9 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.1024
• Residual factor for significantly intense reflections: 0.0866
• Weighted residual factors for significantly intense reflections: 0.1864
• Weighted residual factors for all reflections included in the refinement: 0.1968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No