Information card for entry 7117403

Structure parameters

• Chemical name: 1-(2,5-di-tert-butylphenyl)-1,2,3,4-tetrahydroquinoline
• Formula: C23 H31 N
• Calculated formula: C23 H31 N
• SMILES: C1CCc2ccccc2N1c1c(ccc(c1)C(C)(C)C)C(C)(C)C
• Title of publication: The synthesis of optically active N-C axially chiral tetrahydroquinoline and its response to an acid-accelerated molecular rotor
• Authors of publication: Yuya Suzuki; Masato Kageyama; Ryuichi Morisawa; Yasuo Dobashi; Hiroshi Hasegawa; Satoshi Yokojima; Osamu Kitagawa
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 11229
• a: 9.3731 ± 0.001 Å
• b: 9.7689 ± 0.001 Å
• c: 11.5285 ± 0.0012 Å
• α: 85.605 ± 0.001°
• β: 74.318 ± 0.001°
• γ: 69.692 ± 0.001°
• Cell volume: 952.97 ± 0.17 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No