Information card for entry 2010037

Structure parameters

• Chemical name: (1R,4S,5R,6R,8R)-1-ethyl-6-(N-imidazolyl)carbonyloxy-4,6,8- trimethyl-2,9-dioxabicyclo[3.3.1]nonane
• Formula: C16 H24 N2 O4
• Calculated formula: C16 H24 N2 O4
• SMILES: CC[C@@]12OC[C@@H]([C@@H](O1)[C@](C[C@H]2C)(C)OC(=O)n1ccnc1)C
• Title of publication: A novel dioxabicyclo[3.3.1]nonane, a key intermediate in the synthesis of erythronolide B <i>seco</i>-acid
• Authors of publication: Lynch, Vincent M; Lee, Wen-Cherng; Martin, Stephen F.; Davis, Brian E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 9
• Pages of publication: 1467 - 1469
• a: 9.21 ± 0.0011 Å
• b: 10.156 ± 0.002 Å
• c: 17.575 ± 0.002 Å
• α: 90°
• β: 103.631 ± 0.01°
• γ: 90°
• Cell volume: 1597.6 ± 0.4 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for all reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0336
• Goodness-of-fit parameter for significantly intense reflections: 1.07
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No