Information card for entry 4035449

Structure parameters

• Formula: C15 H15 N O2
• Calculated formula: C15 H15 N O2
• SMILES: c12ccccc1n1CCC/C(c1c2)=C\C(=O)OC
• Title of publication: Ruthenium-Catalyzed Decarboxylative C-H Alkenylation in Aqueous Media: Synthesis of Tetrahydropyridoindoles.
• Authors of publication: Jin, Xiao-Yang; Xie, Li-Jun; Cheng, Hou-Ping; Liu, An-Di; Li, Xue-Dong; Wang, Dong; Cheng, Liang; Liu, Li
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 14
• Pages of publication: 7514 - 7522
• a: 5.797 ± 0.003 Å
• b: 8.787 ± 0.004 Å
• c: 24.255 ± 0.011 Å
• α: 90°
• β: 90.072 ± 0.006°
• γ: 90°
• Cell volume: 1235.5 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0977
• Residual factor for significantly intense reflections: 0.0836
• Weighted residual factors for significantly intense reflections: 0.1511
• Weighted residual factors for all reflections included in the refinement: 0.1611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.245
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No