Information card for entry 7159955

Structure parameters

• Formula: C14 H11 Cl N2
• Calculated formula: C14 H11 Cl N2
• SMILES: Clc1ccc(c2nc3n(cccc3)c2C)cc1
• Title of publication: Brønsted acid-catalyzed regioselective ring opening of 2<i>H</i>-azirines by 2-mercaptopyridines and related heterocycles; one pot access to imidazo[1,2-<i>a</i>]pyridines and imidazo[2,1-<i>b</i>]thiazoles.
• Authors of publication: Biswas, Subrata; Roy, Arnab; Duari, Surajit; Maity, Srabani; Elsharif, Asma M.; Biswas, Srijit
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 23
• Pages of publication: 4697 - 4703
• a: 21.144 ± 0.007 Å
• b: 7.159 ± 0.002 Å
• c: 15.509 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2347.6 ± 1.3 ų
• Cell temperature: 293.15 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0671
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No