Information card for entry 4114633

Structure parameters

• Formula: C21 H27 N O3
• Calculated formula: C21 H27 N O3
• SMILES: O1C[C@H](N(Cc2c(c3c(C1)cccc3)cc(OC)c(OC)c2)C)CC
• 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: 8.4524 ± 0.0007 Å
• b: 8.0786 ± 0.0007 Å
• c: 13.8705 ± 0.0012 Å
• α: 90°
• β: 98.816 ± 0.002°
• γ: 90°
• Cell volume: 935.94 ± 0.14 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No