Information card for entry 4519247

Structure parameters

• Formula: C16 H19 N S
• Calculated formula: C16 H19 N S
• SMILES: s1cccc1[C@H]1N(C)c2ccc(C)cc2[C@H](C1)C.s1cccc1[C@@H]1N(C)c2ccc(C)cc2[C@@H](C1)C
• Title of publication: Synthesis of Tetrahydroquinolines by Scandium-Catalyzed [3 + 3] Annulation of Anilines with Allenes and Dienes
• Authors of publication: Xu, Xian; Zheng, Xizhou; Xu, Xin
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 24
• Pages of publication: 14995 - 15003
• a: 6.0388 ± 0.0004 Å
• b: 7.0061 ± 0.0004 Å
• c: 31.925 ± 0.002 Å
• α: 90°
• β: 95.408 ± 0.002°
• γ: 90°
• Cell volume: 1344.68 ± 0.14 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.058
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No