Information card for entry 1503962

Structure parameters

• Chemical name: (2,2,2-Trichloro-acetyl)-carbamic acid (1R,2S,3S,4S,7R,8S)- 4-methoxymethyl-11-oxatricyclo[6.2.1.0^2,7^]undeca-5,9- dien-3-yl ester
• Formula: C15 H16 Cl3 N O5
• Calculated formula: C15 H16 Cl3 N O5
• SMILES: ClC(Cl)(Cl)C(=O)NC(=O)O[C@@H]1[C@H]2[C@@H](C=C[C@H]1COC)[C@H]1O[C@@H]2C=C1
• Title of publication: A desymmetrization approach toward highly oxygenated cis-decalins.
• Authors of publication: Gromov, Alexey; Enev, Valentin; Mulzer, Johann
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 13
• Pages of publication: 2884 - 2886
• a: 9.4608 ± 0.0005 Å
• b: 13.0758 ± 0.0006 Å
• c: 14.0284 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1735.42 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0304
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No