Information card for entry 4114642

Structure parameters

• Formula: C22 H20 Br N O
• Calculated formula: C22 H20 Br N O
• SMILES: Brc1c2O[C@H](CN(Cc3c(c2ccc1)cccc3)C)c1ccccc1
• Title of publication: Diversity-Oriented Synthesis of Biaryl-Containing Medium Rings Using a One Bead/One Stock Solution Platform
• Authors of publication: David R. Spring; Shyam Krishnan; Helen E. Blackwell; Stuart L. Schreiber
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 1354 - 1363
• a: 10.1078 ± 0.001 Å
• b: 11.1252 ± 0.001 Å
• c: 17.0275 ± 0.0016 Å
• α: 90°
• β: 101.302 ± 0.002°
• γ: 90°
• Cell volume: 1877.6 ± 0.3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.0984
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections included in the refinement: 0.0692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No