Information card for entry 7158020

Structure parameters

• Formula: C48 H52 N4 O8 S2
• Calculated formula: C48 H52 N4 O8 S2
• Title of publication: Reversal of polarity by catalytic SET oxidation: synthesis of azabicyclo[<i>m</i>.<i>n</i>.0]alkanes <i>via</i> chemoselective reduction of amidines.
• Authors of publication: Devarahosahalli Veeranna, Kirana; Kanti Das, Kanak; Baskaran, Sundarababu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 18
• Pages of publication: 4054 - 4059
• a: 20.7942 ± 0.0007 Å
• b: 11.5133 ± 0.0003 Å
• c: 21.0097 ± 0.0007 Å
• α: 90°
• β: 117.4 ± 0.0011°
• γ: 90°
• Cell volume: 4465.6 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0984
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1448
• Weighted residual factors for all reflections included in the refinement: 0.1677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No