Information card for entry 1507956

Structure parameters

• Formula: C31 H50 Cl2 O8 Si
• Calculated formula: C31 H50 Cl2 O8 Si
• SMILES: [Si](O[C@H]1[C@H](C[C@@H]2[C@]31OC(O[C@@H]3C(=C)C[C@@H]1[C@]2(O)[C@@H]([C@@H](O)[C@@]2(OC(=O)O[C@H]12)C(=C)C)C)(C)C)C)(C(C)(C)C)(C)C.C(Cl)Cl
• Title of publication: Gateway synthesis of daphnane congeners and their protein kinase C affinities and cell-growth activities.
• Authors of publication: Wender, Paul A.; Buschmann, Nicole; Cardin, Nathan B.; Jones, Lisa R.; Kan, Cindy; Kee, Jung-Min; Kowalski, John A.; Longcore, Kate E.
• Journal of publication: Nature chemistry
• Year of publication: 2011
• Journal volume: 3
• Journal issue: 8
• Pages of publication: 615 - 619
• a: 13.7487 ± 0.0003 Å
• b: 13.6316 ± 0.0003 Å
• c: 18.3824 ± 0.0004 Å
• α: 90°
• β: 92.377 ± 0.001°
• γ: 90°
• Cell volume: 3442.21 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1508
• Weighted residual factors for all reflections included in the refinement: 0.1603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No