Information card for entry 2003249

Structure parameters

• Formula: C20 H18 N2 O2 S
• Calculated formula: C20 H18 N2 O2 S
• SMILES: CCN(c1ccc2c(c1)oc(=O)c(c2)c1nc2c(s1)cccc2)CC
• Title of publication: 3-(2-Benzothiazolyl)-7-(diethylamino)coumarin
• Authors of publication: Jasinski, J. P.; Paight, E. S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 3
• Pages of publication: 531 - 533
• a: 8.962 ± 0.001 Å
• b: 11.136 ± 0.002 Å
• c: 8.922 ± 0.001 Å
• α: 95.14 ± 0.01°
• β: 104.5 ± 0.01°
• γ: 86.74 ± 0.01°
• Cell volume: 858 ± 0.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0413
• Goodness-of-fit parameter for significantly intense reflections: 1.528
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No