Information card for entry 7220890

Structure parameters

• Chemical name: AD_BK_5
• Formula: C23 H14 Cl N O3 S
• Calculated formula: C23 H14 Cl N O3 S
• SMILES: S(C(c1c(=O)oc2c(c1O)cccc2)c1ccc(cc1)C#N)c1ccc(Cl)cc1
• Title of publication: One-pot synthesis of functionalized 4-hydroxy-3-thiomethylcoumarins: Detection and discrimination of Co2+ and Ni2+ ions
• Authors of publication: Khan, Abu Taleb; Dar, Ajaz Ahmad; Hussain, Sameer; Dutta, Debasish; Iyer, Parameswar K.
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 6.8647 ± 0.0011 Å
• b: 10.9002 ± 0.0013 Å
• c: 14.125 ± 0.002 Å
• α: 112.561 ± 0.008°
• β: 93.159 ± 0.014°
• γ: 92.253 ± 0.01°
• Cell volume: 972.5 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2072
• Residual factor for significantly intense reflections: 0.1338
• Weighted residual factors for significantly intense reflections: 0.3299
• Weighted residual factors for all reflections included in the refinement: 0.3775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No