Information card for entry 4108308

Structure parameters

• Formula: C23.33333 H27.33333 Cl2 N2 O1.33333
• Calculated formula: C23.3333 H27.3333 Cl2 N2 O1.33333
• SMILES: [C@H]([C@H](c1cccc2ccccc12)[NH3+])([NH3+])c1cccc2ccccc12.CO.CO.[Cl-].[Cl-]
• 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: 15.6507 ± 0.0007 Å
• b: 22.6708 ± 0.0007 Å
• c: 19.8315 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7036.5 ± 0.5 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.1101
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1608
• Weighted residual factors for all reflections included in the refinement: 0.1787
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No