Information card for entry 4029869

Structure parameters

• Formula: C19 H10 Cl F N2 O
• Calculated formula: C19 H10 Cl F N2 O
• SMILES: Clc1ccc(n2c(c(C#N)c3ccc(F)cc23)c2occc2)cc1
• Title of publication: Synthesis of N-Functionalized/NH-Multisubstituted Indoles, Thienopyrroles, Pyrroloindoles, and Pyrazolopyrroles via Sequential One-Pot Base-Mediated and Copper-Catalyzed Inter- and Intramolecular Amination of 2-[2-Bromo(het)aryl]-3-(het)aryl-3-(methylthio)acrylonitriles.
• Authors of publication: Vijay Kumar, S.; Saraiah, B.; Parameshwarappa, G.; Ila, H.; Verma, Girijesh K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 17
• Pages of publication: 7961 - 7978
• a: 10.1675 ± 0.0003 Å
• b: 12.4426 ± 0.0003 Å
• c: 12.6642 ± 0.0003 Å
• α: 90°
• β: 100.875 ± 0.002°
• γ: 90°
• Cell volume: 1573.38 ± 0.07 ų
• Cell temperature: 105 ± 0.1 K
• Ambient diffraction temperature: 105 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.045
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No