Information card for entry 4133659

Structure parameters

• Formula: C13 H18 N4 O3
• Calculated formula: C13 H18 N4 O3
• SMILES: O=C1N(NC(=O)N1C)[C@H]1C=C[C@@H](N2CCOCC2)C=C1
• Title of publication: Palladium-Catalyzed Dearomative syn-1,4-Diamination.
• Authors of publication: Wertjes, William C.; Okumura, Mikiko; Sarlah, David
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 1
• Pages of publication: 163 - 167
• a: 22.4136 ± 0.001 Å
• b: 6.0223 ± 0.0003 Å
• c: 19.9058 ± 0.0008 Å
• α: 90°
• β: 94.244 ± 0.002°
• γ: 90°
• Cell volume: 2679.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.95 K
• Number of distinct elements: 4
• 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: 0.0402
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No