Information card for entry 4032466

Structure parameters

• Chemical name: (6R,9R)-9-((triisopropylsilyl)oxy)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-6-ol
• Formula: C19 H33 N O2 Si
• Calculated formula: C19 H33 N O2 Si
• SMILES: c12ncccc2C[C@H](O)CC[C@H]1O[Si](C(C)C)(C(C)C)C(C)C
• Title of publication: Asymmetric Synthesis of the Major Metabolite of a Calcitonin Gene-Related Peptide Receptor Antagonist and Mechanism of Epoxide Hydrogenolysis.
• Authors of publication: Luo, Guanglin; Chen, Ling; Conway, Charles M.; Kostich, Walter; Johnson, Benjamin M.; Ng, Alicia; Macor, John E.; Dubowchik, Gene M.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 7
• Pages of publication: 3710 - 3720
• a: 8.0463 ± 0.0002 Å
• b: 11.0031 ± 0.0003 Å
• c: 22.3913 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1982.4 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0375
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No