Information card for entry 4109908

Structure parameters

• Formula: C28 H25 Br N2 O2
• Calculated formula: C28 H25 Br N2 O2
• SMILES: Brc1ccc(N2N=C3c4ccccc4CC[C@@]43C[C@H]2[C@@H](C4)C(=O)OCc2ccccc2)cc1
• Title of publication: Enantioselective [3 + 2]-Cycloadditions Catalyzed by a Protected, Multifunctional Phosphine-Containing α-Amino Acid
• Authors of publication: Bryan J. Cowen; Scott J. Miller
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 10988 - 10989
• a: 5.5649 ± 0.0011 Å
• b: 14.526 ± 0.003 Å
• c: 27.408 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2215.5 ± 0.8 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.1273
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No