Information card for entry 4029891

Structure parameters

• Formula: C36 H36 O6 Si
• Calculated formula: C36 H36 O6 Si
• SMILES: [Si](O[C@H]1[C@@H](O)C=C([C@@H]1OC(=O)c1ccccc1)COC(=O)c1ccccc1)(C(C)(C)C)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis of Neplanocin A and Its 3'-Epimer via an Intramolecular Baylis-Hillman Reaction.
• Authors of publication: Tan, Yun Xuan; Santhanakrishnan, Sridhar; Yang, Hai Yan; Chai, Christina L. L.; Tam, Eric Kwok Wai
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 17
• Pages of publication: 8059 - 8066
• a: 9.5648 ± 0.0019 Å
• b: 16.747 ± 0.003 Å
• c: 19.911 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3189.4 ± 1.1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.1056
• Residual factor for significantly intense reflections: 0.0968
• Weighted residual factors for significantly intense reflections: 0.2477
• Weighted residual factors for all reflections included in the refinement: 0.2606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No