Information card for entry 7107451

Structure parameters

• Formula: C27 H20 Br N O4
• Calculated formula: C27 H20 Br N O4
• SMILES: Brc1ccc([C@H]2[C@@]3(N=C(OC3=O)c3ccccc3)C(=CC2)C(=O)OCc2ccccc2)cc1
• Title of publication: Construction of adjacent spiro-quaternary and tertiary stereocenters through phosphine-catalyzed asymmetric [3+2] annulation of allenoates with alkylidene azlactones
• Authors of publication: De Wang; Yin Wei; Min Shi
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 2764
• a: 13.1287 ± 0.0016 Å
• b: 5.9348 ± 0.0007 Å
• c: 15.3288 ± 0.0019 Å
• α: 90°
• β: 111.831 ± 0.002°
• γ: 90°
• Cell volume: 1108.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0435
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 0.873
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No