Information card for entry 4034420

Structure parameters

• Formula: C24 H32 N2 O6 S
• Calculated formula: C24 H32 N2 O6 S
• SMILES: N12[C@H](SC[C@@]1(C(=O)[C@@]1(C2=O)Cc2ccccc2N2C[C@@H](O[C@@H]([C@@H]12)C)C)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: 9.264 ± 0.0002 Å
• b: 12.1677 ± 0.0003 Å
• c: 21.5109 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2424.74 ± 0.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0328
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for all reflections: 0.0879
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0104
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No