Information card for entry 4116027

Structure parameters

• Formula: C23 H30.67 N O3
• Calculated formula: C23 H30.6667 N O3
• SMILES: O1C[C@@H](N(Cc2c(c3c(C1)cccc3)cc(OC)c(OC)c2)C)CC(C)C
• Title of publication: Towards Diversity-Oriented, Stereoselective Syntheses of Biaryl- or Bis(aryl)metal-Containing Medium Rings
• Authors of publication: David R. Spring; Shyam Krishnan; Stuart L. Schreiber
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 5656 - 5657
• a: 8.4546 ± 0.0007 Å
• b: 22.244 ± 0.002 Å
• c: 32.612 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6133.1 ± 0.8 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• 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: 0.1093
• Residual factor for significantly intense reflections: 0.0735
• Weighted residual factors for significantly intense reflections: 0.1948
• Weighted residual factors for all reflections included in the refinement: 0.2281
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No