Information card for entry 4035611

Structure parameters

• Formula: C21 H23 N O
• Calculated formula: C21 H23 N O
• SMILES: c12ccc(cc1c(c(C(C)C)nc2OCC)c1ccccc1)C
• Title of publication: Ruthenium(II)-Catalyzed Regioselective-Controlled Allenylation/Cyclization of Benzimides with Propargyl Alcohols.
• Authors of publication: Anukumar, Adapa; Tamizmani, Masilamani; Jeganmohan, Masilamani
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 15
• Pages of publication: 8567 - 8580
• a: 7.8808 ± 0.0004 Å
• b: 10.2314 ± 0.0005 Å
• c: 11.1564 ± 0.0005 Å
• α: 90.661 ± 0.002°
• β: 93.685 ± 0.002°
• γ: 98.549 ± 0.002°
• Cell volume: 887.52 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0805
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1737
• Weighted residual factors for all reflections included in the refinement: 0.1974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No