Information card for entry 4029192

Structure parameters

• Formula: C50 H55 Cl2 N5 O9 S3 Si
• Calculated formula: C50 H55 Cl2 N5 O9 S3 Si
• SMILES: S(=O)(=O)(n1cc([C@@H]2C(O[Si](C)(C)C(C)(C)C)[C@@H](C32NC(=O)NC\3=N/S(=O)(=O)c2ccc(cc2)C)c2cn(S(=O)(=O)c3ccc(cc3)C)c3c2cccc3)c2c1cccc2)c1ccc(cc1)C.ClCCl.O
• Title of publication: Applications of C-h functionalization logic to cyclobutane synthesis.
• Authors of publication: Gutekunst, Will R.; Baran, Phil S.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 6
• Pages of publication: 2430 - 2452
• a: 12.7356 ± 0.0011 Å
• b: 27.212 ± 0.002 Å
• c: 15.5575 ± 0.0012 Å
• α: 90°
• β: 105.497 ± 0.002°
• γ: 90°
• Cell volume: 5195.6 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No