Information card for entry 4108309

Structure parameters

• Formula: C28 H22 N4 O6
• Calculated formula: C28 H22 N4 O6
• SMILES: Oc1c(/C=N/[C@H]([C@@H](/N=C/c2c(O)cccc2)c2ccc(N(=O)=O)cc2)c2ccc(N(=O)=O)cc2)cccc1.Oc1c(/C=N/[C@@H]([C@H](/N=C/c2c(O)cccc2)c2ccc(N(=O)=O)cc2)c2ccc(N(=O)=O)cc2)cccc1
• Title of publication: Stereospecific Synthesis of C2 Symmetric Diamines from the Mother Diamine by Resonance-Assisted Hydrogen-Bond Directed Diaza-Cope Rearrangement
• Authors of publication: Hyunwoo Kim; Yen Nguyen; Cindy Pai-Hui Yen; Leonid Chagal; Alan J. Lough; B. Moon Kim; Jik Chin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 12184 - 12191
• a: 16.4941 ± 0.0007 Å
• b: 8.9269 ± 0.0005 Å
• c: 17.8748 ± 0.0009 Å
• α: 90°
• β: 106.919 ± 0.003°
• γ: 90°
• Cell volume: 2518 ± 0.2 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1092
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.139
• Weighted residual factors for all reflections included in the refinement: 0.1721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No