Information card for entry 7156792

Structure parameters

• Formula: C9 H13 N3 O5 S
• Calculated formula: C14.4 H19.2 N1.6 O1.6 S0.8
• 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: 11.9791 ± 0.0002 Å
• b: 13.0772 ± 0.0002 Å
• c: 22.8452 ± 0.0004 Å
• α: 90°
• β: 105.324 ± 0.0007°
• γ: 90°
• Cell volume: 3451.54 ± 0.1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0912
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.169
• Weighted residual factors for all reflections included in the refinement: 0.1839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No