Information card for entry 2202895

Structure parameters

• Chemical name: 2-aminobenzothiazole‒N-benzyl-2-oxo-2H-1-benzopyran-3-carboxamide (1/1)
• Formula: C24 H19 N3 O3 S
• Calculated formula: C24 H19 N3 O3 S
• SMILES: c1(=O)c(cc2ccccc2o1)C(=O)NCc1ccccc1.c1(N)nc2ccccc2s1
• Title of publication: The 2-aminobenzothiazole‒<i>N</i>-benzyl-2-oxo-2<i>H</i>-1-benzopyran-3-carboxamide (1/1) donor‒acceptor complex
• Authors of publication: Francisco J. Martínez-Martínez; Efrén V. García-Báez; Herbert Höpfl; Itzia I. Padilla-Martínez
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: o1628 - o1630
• a: 6.833 ± 0.002 Å
• b: 12.526 ± 0.004 Å
• c: 12.786 ± 0.004 Å
• α: 104.903 ± 0.005°
• β: 93.392 ± 0.005°
• γ: 94.425 ± 0.005°
• Cell volume: 1050.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 all reflections: 0.1133
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1496
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes