Information card for entry 7131092

Structure parameters

• Formula: C17 H20 N2 O4 S
• Calculated formula: C17 H20 N2 O4 S
• SMILES: S(=O)(=O)(N1[C@@H]2[C@]3(N(CCC3)C1=O)CCC(=O)C2)c1ccc(cc1)C
• Title of publication: Synthesis of spirocyclic 1,2-diamines by dearomatising intramolecular diamination of phenols.
• Authors of publication: Aimon, Anthony; Dow, Mark J.; Hanby, Abigail R.; Okolo, Ephraim A.; Pask, Christopher M.; Nelson, Adam; Marsden, Stephen P.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 5
• Pages of publication: 607 - 610
• a: 8.51937 ± 0.00012 Å
• b: 8.51937 ± 0.00012 Å
• c: 22.6198 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1641.74 ± 0.05 ų
• Cell temperature: 125.01 ± 0.1 K
• Ambient diffraction temperature: 125.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No