Information card for entry 2221415

Structure parameters

• Chemical name: 3-Anilinothiocarbonyl-4-hydroxychromen-2-one
• Formula: C16 H11 N O3 S
• Calculated formula: C16 H11 N O3 S
• SMILES: S=C(c1c(O)c2c(oc1=O)cccc2)Nc1ccccc1
• Title of publication: 3-Anilinothiocarbonyl-4-hydroxychromen-2-one
• Authors of publication: Kant, Rajni; Sarmal, Lovely; Kohli, Sabeta; Kamni; Parveen, Mehtab
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o938
• a: 14.8059 ± 0.0009 Å
• b: 5.5245 ± 0.0004 Å
• c: 17.4438 ± 0.0012 Å
• α: 90°
• β: 109.091 ± 0.007°
• γ: 90°
• Cell volume: 1348.34 ± 0.17 ų
• Cell temperature: 293 ± 2 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 significantly intense reflections: 0.0488
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes