Information card for entry 1504728

Structure parameters

• Formula: C16 H17 N O4
• Calculated formula: C16 H17 N O4
• SMILES: O[C@H]1[C@H](OC(=O)c2c1cccc2)[C@@H](Cc1nc(oc1)C)C.O[C@@H]1[C@@H](OC(=O)c2c1cccc2)[C@H](Cc1nc(oc1)C)C
• Title of publication: Oxidative rearrangements of isobenzofurans: studies toward the synthesis of the ajudazols.
• Authors of publication: Hobson, Stephen J.; Parkin, Andrew; Marquez, Rodolfo
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 13
• Pages of publication: 2813 - 2816
• a: 8.3707 ± 0.0004 Å
• b: 7.7537 ± 0.0003 Å
• c: 22.1213 ± 0.001 Å
• α: 90°
• β: 94.832 ± 0.002°
• γ: 90°
• Cell volume: 1430.66 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1063
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for all reflections: 0.1332
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9678
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No