Information card for entry 1503740

Structure parameters

• Formula: C22 H28 N2 O2
• Calculated formula: C22 H28 N2 O2
• SMILES: N1[C@@H](C(C)C)N2[C@@H](C(C)C)Oc3ccccc3[C@@H]2[C@H]1c1ccccc1O
• 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: 9.7907 ± 0.0001 Å
• b: 18.3356 ± 0.0002 Å
• c: 22.0661 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3961.27 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0251
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0648
• Weighted residual factors for all reflections included in the refinement: 0.0653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No