Information card for entry 4037502

Structure parameters

• Formula: C16 H21 N O4 S
• Calculated formula: C16 H21 N O4 S
• Title of publication: Nickel-Catalyzed Reductive Cycloisomerization of Enynes with CO₂.
• Authors of publication: Diccianni, Justin B.; Heitmann, Tyler; Diao, Tianning
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 13
• Pages of publication: 6895 - 6903
• a: 12.846 ± 0.0014 Å
• b: 5.5579 ± 0.0006 Å
• c: 22.666 ± 0.002 Å
• α: 90°
• β: 99.6153 ± 0.0017°
• γ: 90°
• Cell volume: 1595.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0575
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No