Information card for entry 7150403

Structure parameters

• Formula: C33 H45 N3 O2
• Calculated formula: C33 H45 N3 O2
• SMILES: O=C(N(C(C)C)C(C)C)c1c(ccc2ccccc12)CC(NC)c1c(cccc1)C(=O)N(C(C)C)C(C)C
• Title of publication: Diastereoselective synthesis of atropisomers containing two non-biaryl stereogenic axes: stereochemical relay through stereogenic centres in dihydrostilbene-2,2'-dicarboxamides.
• Authors of publication: Clayden, Jonathan; Westlund, Neil; Frampton, Christopher S.; Helliwell, Madeleine
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 3
• Pages of publication: 455 - 461
• a: 7.626 ± 0.004 Å
• b: 20.455 ± 0.004 Å
• c: 19.1 ± 0.006 Å
• α: 90°
• β: 93.27 ± 0.04°
• γ: 90°
• Cell volume: 2974.6 ± 1.9 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0733
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for all reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0339
• Goodness-of-fit parameter for all reflections: 1.773
• Goodness-of-fit parameter for significantly intense reflections: 1.986
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No