Information card for entry 1506570

Structure parameters

• Formula: C18 H23 N O5
• Calculated formula: C18 H23 N O5
• SMILES: N(=O)(=O)c1ccc(C(=O)OC[C@@H]2CCC[C@]32CCC[C@H](C)O3)cc1
• Title of publication: Reductive spiroannulation of nitriles with secondary electrophiles.
• Authors of publication: Morin, Matthew D.; Rychnovsky, Scott D.
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 10
• Pages of publication: 2051 - 2053
• a: 9.6051 ± 0.0009 Å
• b: 7.4837 ± 0.0007 Å
• c: 11.8595 ± 0.0011 Å
• α: 90°
• β: 99.663 ± 0.002°
• γ: 90°
• Cell volume: 840.39 ± 0.14 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No