Information card for entry 4115849

Structure parameters

• Formula: C21 H29 N O
• Calculated formula: C21 H29 N O
• SMILES: O=C(N(C(C)C)C(C)C)c1c(ccc2ccccc12)C(C)CC
• Title of publication: Stereospecificity and Stereoselectivity in Electrophilic Substitution Reactions of Non-α-Heterosubstituted Organolithiums and Stannanes: A Rotationally Restricted Amide as an Internal Stereochemical Marker
• Authors of publication: Jonathan Clayden; Madeleine Helliwell; Jennifer H. Pink; Neil Westlund
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 12449 - 12457
• a: 7.638 ± 0.004 Å
• b: 13.286 ± 0.004 Å
• c: 18.879 ± 0.003 Å
• α: 90°
• β: 92.61 ± 0.03°
• γ: 90°
• Cell volume: 1913.8 ± 1.2 ų
• Cell temperature: 292.2 K
• Ambient diffraction temperature: 292.2 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: 0.1203
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for all reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.0504
• Goodness-of-fit parameter for all reflections: 2.316
• Goodness-of-fit parameter for significantly intense reflections: 2.855
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No