Information card for entry 4034417

Structure parameters

• Formula: C23 H28 N2 O5
• Calculated formula: C23 H28 N2 O5
• SMILES: N12[C@H](OC[C@@]1(C(=O)[C@]1(C2=O)Cc2ccccc2N2CCC[C@H]12)C(=O)OC)C(C)(C)C
• Title of publication: Spirocyclic Tetramates by Sequential Knoevenagel and [1,5]-Prototropic Shift.
• Authors of publication: Josa-Culleré, Laia; Hirst, Michael G.; Lockett, Jonathan P.; Thompson, Amber L.; Moloney, Mark G.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 15
• Pages of publication: 9671 - 9683
• a: 16.4674 ± 0.0002 Å
• b: 16.4674 ± 0.0002 Å
• c: 15.659 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4246.33 ± 0.13 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 80
• Hermann-Mauguin space group symbol: I 41
• Hall space group symbol: I 4bw
• Residual factor for all reflections: 0.0284
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for all reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.0713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0023
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No