Information card for entry 4114631

Structure parameters

• Formula: C22 H23 N O S
• Calculated formula: C22 H23 N O S
• SMILES: s1cc2c3c(CN([C@H](COCc2c1)Cc1ccccc1)C)cccc3
• 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: 10.0585 ± 0.0005 Å
• b: 10.4847 ± 0.0005 Å
• c: 34.977 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3688.7 ± 0.3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.0895
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No