Information card for entry 4131503

Structure parameters

• Common name: SMHVI-hydrazone
• Chemical name: sarpong66
• Formula: C21.05 H24.05 N2 O4 S
• Calculated formula: C21.052 H24.052 N2 O4 S
• 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: 28.1144 ± 0.001 Å
• b: 17.0847 ± 0.0005 Å
• c: 10.0476 ± 0.0003 Å
• α: 90°
• β: 97.743 ± 0.002°
• γ: 90°
• Cell volume: 4782.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1644
• Weighted residual factors for all reflections included in the refinement: 0.1695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No