Information card for entry 2201619

Structure parameters

• Common name: Coumarin 545
• Chemical name: 10-(1,3-Benzothiazol-2-yl)-2,3,6,7-tetrahydro-1H,5H-11H- [1]benzopyrano[6,7,8-ij]-quinoliz-11-one1
• Formula: C22 H18 N2 O2 S
• Calculated formula: C22 H18 N2 O2 S
• SMILES: O=c1oc2c(cc1c1sc3c(n1)cccc3)cc1c3c2CCCN3CCC1
• Title of publication: 10-(1,3-Benzothiazol-2-yl)-2,3,6,7-tetrahydro-1<i>H</i>,5<i>H</i>-11<i>H</i>-[1]benzopyrano[6,7,8-<i>ij</i>]-quinoliz-11-one
• Authors of publication: Jerry P. Jasinski; Yu Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 11
• Pages of publication: o1312 - o1314
• a: 12.2528 ± 0.0018 Å
• b: 11.702 ± 0.002 Å
• c: 13.263 ± 0.002 Å
• α: 90°
• β: 110.915 ± 0.01°
• γ: 90°
• Cell volume: 1776.4 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1298
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes