Information card for entry 1504671

Structure parameters

• Chemical name: 3-{2-[(dimethylamino)carbonyl]-3-oxobutyl}-1H-1-pyrazolecarboxamide
• Formula: C11 H16 N4 O3
• Calculated formula: C11 H16 N4 O3
• SMILES: C(=O)(N)n1ccc(n1)CC(C(=O)N(C)C)C(=O)C
• Title of publication: Flexible protocol for the chemo- and regioselective building of pyrroles and pyrazoles by reactions of Danishefsky's dienes with 1,2-diaza-1,3-butadienes.
• Authors of publication: Attanasi, Orazio A.; Favi, Gianfranco; Filippone, Paolino; Giorgi, Gianluca; Mantellini, Fabio; Moscatelli, Giada; Spinelli, Domenico
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 10
• Pages of publication: 1983 - 1986
• a: 7.806 ± 0.001 Å
• b: 11.454 ± 0.002 Å
• c: 14.543 ± 0.003 Å
• α: 90°
• β: 94.36 ± 0.02°
• γ: 90°
• Cell volume: 1296.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0587
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No