Information card for entry 7102949

Structure parameters

• Formula: C34 H40 N2 O2
• Calculated formula: C34 H40 N2 O2
• SMILES: Oc1c([C@@H](/N=C/C2=CC[C@H]3C[C@@H]2C3(C)C)[C@H](/N=C/C2=CC[C@H]3C[C@@H]2C3(C)C)c2c(O)cccc2)cccc1
• Title of publication: Diastereoselective diaza-Cope rearrangement reaction.
• Authors of publication: Kim, Hyunwoo; Choi, Doo Seoung; Yen, Cindy Pai-Hui; Lough, Alan J; Song, Choong Eui; Chin, Jik
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 11
• Pages of publication: 1335 - 1337
• a: 24.194 ± 0.003 Å
• b: 24.194 ± 0.003 Å
• c: 13.04 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6610.2 ± 1.9 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.1345
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No