Information card for entry 4114121

Structure parameters

• Chemical name: 2-(tert-Butyldimethylsilanyloxymethyl)-4-(2,2-dichlorovinyl)- 6-oxabicyclo[3.2.1]octan-7-one
• Formula: C16 H26 Cl2 O3 Si
• Calculated formula: C16 H26 Cl2 O3 Si
• SMILES: [C@@H]12[C@H](C[C@H]([C@@H](OC1=O)C2)C=C(Cl)Cl)CO[Si](C)(C)C(C)(C)C.[C@H]12[C@@H](C[C@@H]([C@H](OC1=O)C2)C=C(Cl)Cl)CO[Si](C)(C)C(C)(C)C
• Title of publication: Conformational Control in Activation of an Enediyne
• Authors of publication: M. F. Semmelhack; Lingyun Wu; Robert A. Pascal; Douglas M. Ho
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 10496 - 10497
• a: 27.6648 ± 0.0005 Å
• b: 6.4448 ± 0.0001 Å
• c: 10.6563 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1899.96 ± 0.06 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for all reflections: 0.117
• Weighted residual factors for significantly intense reflections: 0.1055
• Goodness-of-fit parameter for all reflections: 1.044
• Goodness-of-fit parameter for significantly intense reflections: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No