Information card for entry 4114120

Structure parameters

• Chemical name: 2-(tert-Butyldimethylsilanyloxy)-5-hydroxy-6-vinyl- 11-oxatricyclo[7.4.1.1^10,13^]pentadeca-3,7-diyn-12-one
• Formula: C22 H30 O4 Si
• Calculated formula: C22 H30 O4 Si
• SMILES: [C@@H]12[C@H](C#C[C@H]([C@H](C#C[C@@H]([C@H]3OC(=O)[C@@H]1C3)C2)C=C)O)O[Si](C)(C)C(C)(C)C.[C@H]12[C@@H](C#C[C@@H]([C@@H](C#C[C@H]([C@@H]3OC(=O)[C@H]1C3)C2)C=C)O)O[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: 23.885 ± 0.002 Å
• b: 6.8806 ± 0.0005 Å
• c: 13.1037 ± 0.0011 Å
• α: 90°
• β: 90.844 ± 0.002°
• γ: 90°
• Cell volume: 2153.3 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• 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: 0.1076
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for all reflections: 0.1701
• Weighted residual factors for significantly intense reflections: 0.1413
• Goodness-of-fit parameter for all reflections: 1.03
• Goodness-of-fit parameter for significantly intense reflections: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No