Information card for entry 1508696

Structure parameters

• Formula: C20 H31 Br N2 O5
• Calculated formula: C20 H31 Br N2 O5
• SMILES: O=C(OC)C1(C[C@@H](N(C1=[NH+]C(C)C)C(C)C)c1ccccc1)C(=O)OC.[Br-].O
• Title of publication: Lewis acid mediated (3 + 2) cycloadditions of donor-acceptor cyclopropanes with heterocumulenes.
• Authors of publication: Goldberg, Alexander F. G.; O'Connor, Nicholas R; Craig, 2nd, Robert A; Stoltz, Brian M.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 20
• Pages of publication: 5314 - 5317
• a: 8.0748 ± 0.0006 Å
• b: 15.1323 ± 0.0012 Å
• c: 29.19 ± 0.002 Å
• α: 98.815 ± 0.005°
• β: 92.189 ± 0.005°
• γ: 105.25 ± 0.004°
• Cell volume: 3388.9 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0741
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.641
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No