Information card for entry 4114641

Structure parameters

• Formula: C33 H35 N O4
• Calculated formula: C33 H35 N O4
• SMILES: O1C[C@@H](N(Cc2c(c3c(C1)cccc3)cccc2)Cc1c(OC)cc(OC)cc1OC)Cc1ccccc1
• 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: 9.5252 ± 0.0004 Å
• b: 11.3143 ± 0.0005 Å
• c: 13.6606 ± 0.0007 Å
• α: 84.852 ± 0.001°
• β: 86.093 ± 0.001°
• γ: 71.928 ± 0.001°
• Cell volume: 1392.68 ± 0.11 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0329
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No