Information card for entry 7150402

Structure parameters

• Formula: C35 H45 N3 O3
• Calculated formula: C35 H45 N3 O3
• SMILES: O1[C@@H](N([C@@H]([C@@H]1c1ccccc1)C)C)c1c(c(ccc1)[C@@H]1O[C@@H]([C@@H](N1C)C)c1ccccc1)C(=O)N(C(C)C)C(C)C
• Title of publication: Conformational arm-wrestling: battles for stereochemical control in benzamides bearing matched and mismatched chiral 2- and 6-substituents.
• Authors of publication: Clayden, Jonathan; Foricher, Yann J. Y.; Helliwell, Madeleine; Johnson, Paul; Mitjans, David; Vinader, Victoria
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 3
• Pages of publication: 444 - 454
• a: 14.361 ± 0.003 Å
• b: 7.2093 ± 0.0013 Å
• c: 31.922 ± 0.005 Å
• α: 90°
• β: 92.459 ± 0.014°
• γ: 90°
• Cell volume: 3301.9 ± 1 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: 0.0858
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No