Information card for entry 7102950

Structure parameters

• Formula: C34 H40 N2 O2
• Calculated formula: C34 H40 N2 O2
• SMILES: c1(c(cccc1)O)/C=N/[C@H](C1=CC[C@H]2C[C@@H]1C2(C)C)[C@@H](C1=CC[C@H]2C[C@@H]1C2(C)C)/N=C/c1c(cccc1)O
• 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: 14.1593 ± 0.0004 Å
• b: 14.1593 ± 0.0004 Å
• c: 25.3297 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4397.9 ± 0.2 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 179
• Hermann-Mauguin space group symbol: P 65 2 2
• Hall space group symbol: P 65 2 (0 0 1)
• Residual factor for all reflections: 0.0752
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1353
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No