Information card for entry 1503738

Structure parameters

• Formula: C42 H96 Cl8 N6 O2
• Calculated formula: C42 H96 Cl8 N6 O2
• SMILES: [Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[OH3+].[OH3+].[NH3+][C@@H](C1CCCCC1)[C@@H]([NH3+])C1CCCCC1.[NH3+][C@@H](C1CCCCC1)[C@@H]([NH3+])C1CCCCC1.[NH3+][C@@H](C1CCCCC1)[C@@H]([NH3+])C1CCCCC1
• Title of publication: Stereospecific synthesis of alkyl-substituted vicinal diamines from the mother diamine: overcoming the "intrinsic barrier" to the diaza-Cope rearrangement reaction.
• Authors of publication: Kim, Hyunwoo; Staikova, Mima; Lough, Alan J.; Chin, Jik
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 1
• Pages of publication: 157 - 160
• a: 17.9117 ± 0.0006 Å
• b: 17.9117 ± 0.0006 Å
• c: 17.9117 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5746.6 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 199
• Hermann-Mauguin space group symbol: I 21 3
• Hall space group symbol: I 2b 2c 3
• Residual factor for all reflections: 0.0705
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No