Information card for entry 7235649

Structure parameters

• Formula: C13 H8 I N S
• Calculated formula: C13 H8 I N S
• Title of publication: Deproto-metallation using mixed lithium‒zinc and lithium‒copper bases and computed CH acidity of 2-substituted quinolines
• Authors of publication: Marquise, Nada; Bretel, Guillaume; Lassagne, Frédéric; Chevallier, Floris; Roisnel, Thierry; Dorcet, Vincent; Halauko, Yury S.; Ivashkevich, Oleg A.; Matulis, Vadim E.; Gros, Philippe C.; Mongin, Florence
• Journal of publication: RSC Adv.
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 38
• Pages of publication: 19602
• a: 6.0678 ± 0.0002 Å
• b: 9.6385 ± 0.0003 Å
• c: 19.7538 ± 0.0005 Å
• α: 90°
• β: 94.117 ± 0.001°
• γ: 90°
• Cell volume: 1152.31 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0239
• Residual factor for significantly intense reflections: 0.0207
• Weighted residual factors for significantly intense reflections: 0.0457
• Weighted residual factors for all reflections included in the refinement: 0.0469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No