Information card for entry 4133658

Structure parameters

• Chemical name: benzene_MTAD_iPrNH2
• Formula: C12 H20 N4 O3
• Calculated formula: C12 H20 N4 O3
• SMILES: [O-]C1=NN([C@H]2C=C[C@@H]([NH2+]C(C)C)C=C2)C(=O)N1C.O
• 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: 8.048 ± 0.0003 Å
• b: 8.858 ± 0.0004 Å
• c: 10.9924 ± 0.0005 Å
• α: 69.1109 ± 0.0016°
• β: 76.8504 ± 0.0017°
• γ: 68.754 ± 0.0016°
• Cell volume: 678.01 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No