Information card for entry 4131502

Structure parameters

• Formula: C19 H22 N2 O4 S
• Calculated formula: C19 H22 N2 O4 S
• SMILES: S(=O)(=O)(N/N=C/1[C@]2(C#C)[C@H](CCC1)[C@H]2C(=O)OCC)c1ccc(cc1)C.S(=O)(=O)(N/N=C/1[C@@]2(C#C)[C@@H](CCC1)[C@@H]2C(=O)OCC)c1ccc(cc1)C
• Title of publication: Mechanism of a No-Metal-Added Heterocycloisomerization of Alkynylcyclopropylhydrazones: Synthesis of Cycloheptane-Fused Aminopyrroles Facilitated by Copper Salts at Trace Loadings.
• Authors of publication: Wilkerson-Hill, Sidney M; Yu, Diana; Painter, Phillip P.; Fisher, Ethan L.; Tantillo, Dean J.; Sarpong, Richmond; Hein, Jason E.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 30
• Pages of publication: 10569 - 10577
• a: 9.6878 ± 0.0006 Å
• b: 23.1088 ± 0.0014 Å
• c: 9.8408 ± 0.0006 Å
• α: 90°
• β: 117.347 ± 0.0018°
• γ: 90°
• Cell volume: 1956.9 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0599
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No