Information card for entry 4035501

Structure parameters

• Common name: CCDC 1540292_Compound 6_SB97d_2_0m
• Formula: C16 H16 N2 O4
• Calculated formula: C16 H16 N2 O4
• SMILES: C(=O)(O)c1ccc(cc1)NCCNc1ccc(C(=O)O)cc1
• Title of publication: Catalyst-Free Synthesis of Aryl Diamines via a Three-Step Reaction Process.
• Authors of publication: Bulut, Safak; Queen, Wendy L.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 7
• Pages of publication: 3806 - 3818
• a: 5.0825 ± 0.0012 Å
• b: 10.495 ± 0.003 Å
• c: 13.156 ± 0.003 Å
• α: 90°
• β: 100.552 ± 0.009°
• γ: 90°
• Cell volume: 689.9 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 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: 0.0935
• Residual factor for significantly intense reflections: 0.0744
• Weighted residual factors for significantly intense reflections: 0.1963
• Weighted residual factors for all reflections included in the refinement: 0.2159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No