Information card for entry 7156795

Structure parameters

• Formula: C9 H13 N3 O5 S
• Calculated formula: C13.3333 H14 N0.666667 O2 S0.666667
• Title of publication: Cobalt-catalyzed cyclization with the introduction of cyano, acyl and aminoalkyl groups.
• Authors of publication: Hori, Hiroto; Arai, Shigeru; Nishida, Atsushi
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 19
• Pages of publication: 4783 - 4788
• a: 12.202 ± 0.0002 Å
• b: 9.01705 ± 0.00016 Å
• c: 16.4287 ± 0.0003 Å
• α: 90°
• β: 103.693 ± 0.001°
• γ: 90°
• Cell volume: 1756.21 ± 0.05 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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: 0.0465
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No