Information card for entry 4114628

Structure parameters

• Formula: C26 H29 Hg N O3
• Calculated formula: C26 H29 Hg N O3
• SMILES: [Hg]1c2c(CN([C@H](COCc3c1cccc3)Cc1ccccc1)C)cc(OC)c(OC)c2
• 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: 5.2543 ± 0.0004 Å
• b: 10.236 ± 0.0008 Å
• c: 11.3852 ± 0.0009 Å
• α: 71.562 ± 0.001°
• β: 87.505 ± 0.001°
• γ: 80.018 ± 0.001°
• Cell volume: 572.06 ± 0.08 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No