Information card for entry 7108995

Structure parameters

• Formula: C25 H21 Br N2 O5
• Calculated formula: C25 H21 Br N2 O5
• SMILES: Brc1c(N[C@H]2C[C@@]3(OC2=O)OCC(c2ccccc2)(c2ccccc2)C3)cc(N(=O)=O)cc1
• Title of publication: A catalytic multicomponent coupling reaction for the enantioselective synthesis of spiroacetals
• Authors of publication: Lara Cala; Abraham Mendoza; Francisco J. Fananas; Felix Rodriguez
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 2715
• a: 11.328 ± 0.0003 Å
• b: 8.9133 ± 0.0002 Å
• c: 11.9526 ± 0.0003 Å
• α: 90°
• β: 113.493 ± 0.003°
• γ: 90°
• Cell volume: 1106.81 ± 0.05 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0233
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for significantly intense reflections: 0.0627
• Weighted residual factors for all reflections included in the refinement: 0.0631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No