Information card for entry 2011869

Structure parameters

• Common name: Compound 1
• Chemical name: 2,7‒dihydro‒2,2,7,7‒tetramethyl‒3,6‒diphenyl‒1,4,5‒thiadiazepine
• Formula: C20 H22 N2 S
• Calculated formula: C20 H22 N2 S
• SMILES: CC1(C)SC(C)(C)C(=NN=C1c1ccccc1)c1ccccc1
• Title of publication: A comparison of 2,7-dihydro-2,2,7,7-tetramethyl-3,6-diphenyl-1,4,5-thiadiazepine and the corresponding 1,1-dioxide
• Authors of publication: Cuthbertson, Eric; Frampton, Christopher S.; MacNicol, David D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 4
• Pages of publication: 431 - 432
• a: 19.4661 ± 0.0007 Å
• b: 10.7312 ± 0.0004 Å
• c: 8.3 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1733.83 ± 0.11 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No