Information card for entry 1503522

Structure parameters

• Formula: C16 H14 Cl N O2
• Calculated formula: C16 H14 Cl N O2
• SMILES: Cl[C@@]1(N(=O)=O)CC(=C)C[C@@H]1c1cc2ccccc2cc1
• Title of publication: Enantioselective palladium-catalyzed [3 + 2] cycloadditions of trimethylenemethane with nitroalkenes.
• Authors of publication: Trost, Barry M.; Bringley, Dustin A.; Seng, Pamela S.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 1
• Pages of publication: 234 - 237
• a: 5.938 ± 0.0001 Å
• b: 7.9686 ± 0.0002 Å
• c: 27.9472 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1322.39 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No