Information card for entry 2013580

Structure parameters

• Formula: C19 H16 N2 O4 S
• Calculated formula: C19 H16 N2 O4 S
• SMILES: o1c(=O)c(cc2ccccc12)C(=O)OCC.s1c(N)nc2ccccc12
• Title of publication: 2-Amino-1,3-benzothiazole–ethyl coumarin-3-carboxylate (1/1)
• Authors of publication: Itzia I. Padilla-Martínez; Efrén V. García-Báez; Herbert Höpfl; Francisco J. I. Martínez-Martínez
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 10
• Pages of publication: o544 - o546
• a: 9.36 ± 0.002 Å
• b: 9.109 ± 0.002 Å
• c: 21.242 ± 0.004 Å
• α: 90°
• β: 98.78 ± 0.03°
• γ: 90°
• Cell volume: 1789.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0763
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes