Information card for entry 7155987

Structure parameters

• Chemical name: 6-methyl 2-chloro-3-ethynylquinoline
• Formula: C12 H8 Cl N
• Calculated formula: C12 H8 Cl N
• SMILES: Clc1nc2c(cc1C#C)cc(cc2)C
• Title of publication: Na2S mediated synthesis of terminal alkynes from gem-dibromoalkenes
• Authors of publication: Singh, Radhey M.; Nandini, Durgesh; Bharadwaj, Kishor Chandra; Gupta, Tanu; Singh, Raj Pal
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2017
• a: 7.06 ± 0.003 Å
• b: 11.3973 ± 0.0017 Å
• c: 13.353 ± 0.003 Å
• α: 70.012 ± 0.019°
• β: 84.34 ± 0.03°
• γ: 84.46 ± 0.02°
• Cell volume: 1002.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.2236
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1624
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No