Information card for entry 4025953

Structure parameters

• Formula: C16 H19 N O4
• Calculated formula: C16 H19 N O4
• SMILES: CC1(C)O[C@@H]2CC3(c4c(CN(C3=O)O)cccc4)C[C@@H]2O1.CC1(C)O[C@H]2CC3(c4c(CN(C3=O)O)cccc4)C[C@H]2O1
• Title of publication: Photochemical Rearrangement of N-Mesyloxylactams: Stereospecific Formation of N-Heterocycles
• Authors of publication: Alexandre Drouin; Dana K. Winter; Simon Pichette; Samuel Aubert-Nicol; Jean Lessard; Claude Spino
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 164 - 169
• a: 10.449 ± 0.002 Å
• b: 5.8194 ± 0.0007 Å
• c: 23.624 ± 0.011 Å
• α: 90°
• β: 91.05 ± 0.03°
• γ: 90°
• Cell volume: 1436.3 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.151
• Residual factor for significantly intense reflections: 0.1037
• Weighted residual factors for significantly intense reflections: 0.2997
• Weighted residual factors for all reflections included in the refinement: 0.3384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.205
• Diffraction radiation wavelength: 1.54176 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No