Information card for entry 7131095

Structure parameters

• Formula: C17 H18.12 N2 O4.06 S
• Calculated formula: C17 H18 N2 O4.0625 S
• 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: 21.981 ± 0.0018 Å
• b: 8.5032 ± 0.0005 Å
• c: 34.011 ± 0.003 Å
• α: 90°
• β: 91.007 ± 0.007°
• γ: 90°
• Cell volume: 6356 ± 0.9 ų
• Cell temperature: 125.01 ± 0.1 K
• Ambient diffraction temperature: 125.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1395
• Residual factor for significantly intense reflections: 0.0771
• Weighted residual factors for significantly intense reflections: 0.1679
• Weighted residual factors for all reflections included in the refinement: 0.2158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No