Information card for entry 4036562

Structure parameters

• Common name: 41 in manuscript
• Formula: C29 H52 N O4 Si
• Calculated formula: C29 H52 N O4 Si
• SMILES: C(=O)(N(C(C)C)C(C)C)c1c(O)c(ccc1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](C=C)C)C.CCCCCC
• Title of publication: Stereoselective Synthesis of Isochromanones by an Asymmetric Ortho-Lithiation Strategy: Synthetic Access to the Isochromanone Core of the Ajudazols.
• Authors of publication: Essig, Sebastian; Menche, Dirk
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 5
• Pages of publication: 1943 - 1966
• a: 11.4204 ± 0.0008 Å
• b: 17.2635 ± 0.0013 Å
• c: 33.066 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6519.2 ± 0.9 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0583
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No