Information card for entry 7158297

Structure parameters

• Formula: C15 H18 N2 O2 S
• Calculated formula: C15 H18 N2 O2 S
• SMILES: S(c1nc2c(c(c1C(=O)OCC)N)c(cc(c2)C)C)C
• Title of publication: Triflic acid-mediated N-heteroannulation of β-anilino-β-(methylthio)acrylonitriles: a facile synthesis of 4-amino-2-(methylthio)quinolines.
• Authors of publication: Bandyopadhyay, Debashruti; Thirupathi, Annaram; Radhakrishnan, Divya; Panigrahi, Adyasha; Peruncheralathan, S.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 39
• Pages of publication: 8544 - 8553
• a: 9.3141 ± 0.0001 Å
• b: 7.60332 ± 0.0001 Å
• c: 20.7811 ± 0.0002 Å
• α: 90 ± 0.0009°
• β: 93.9407 ± 0.0009°
• γ: 90 ± 0.001°
• Cell volume: 1468.2 ± 0.03 ų
• Cell temperature: 297.4 ± 0.3 K
• Ambient diffraction temperature: 297.4 ± 0.3 K
• Number of distinct elements: 5
• 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: 0.0434
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No