Information card for entry 7131518

Structure parameters

• Chemical name: N-(4-nitrobenzenesulfonyl)-trans-1-ethyl-5,6-dimethyl-5,6-dihydropyridin-2-imine
• Formula: C15 H19 N3 O4 S
• Calculated formula: C15 H19 N3 O4 S
• Title of publication: Stereodefined synthesis of cyclic amidines by domino 1,7-H shift and 6π electrocyclisation.
• Authors of publication: Martin, Matthew L.; Wilson, Claire; Boyer, Alistair
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 33
• Pages of publication: 4899 - 4902
• a: 7.4133 ± 0.0013 Å
• b: 26.128 ± 0.005 Å
• c: 8.6554 ± 0.0016 Å
• α: 90°
• β: 103.592 ± 0.007°
• γ: 90°
• Cell volume: 1629.6 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.1077
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.1548
• Weighted residual factors for all reflections included in the refinement: 0.1685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No