Information card for entry 1502390

Structure parameters

• Formula: C16 H18 N2 O3
• Calculated formula: C16 H18 N2 O3
• SMILES: O=C1Nc2ccccc2[C@H]2[C@H](N)[C@H](C[C@@]12C(=O)OC)C=C.O=C1Nc2ccccc2[C@@H]2[C@@H](N)[C@@H](C[C@]12C(=O)OC)C=C
• Title of publication: A palladium-catalyzed vinylcyclopropane (3+2) cycloaddition approach to the Melodinus alkaloids.
• Authors of publication: Goldberg, Alexander F. G.; Stoltz, Brian M.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 16
• Pages of publication: 4474 - 4476
• a: 19.947 ± 0.002 Å
• b: 13.3646 ± 0.0015 Å
• c: 11.2796 ± 0.0013 Å
• α: 90°
• β: 105.507 ± 0.002°
• γ: 90°
• Cell volume: 2897.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0748
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.0645
• Weighted residual factors for all reflections included in the refinement: 0.0664
• Goodness-of-fit parameter for all reflections included in the refinement: 2.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No