Information card for entry 1551774

Structure parameters

• Chemical name: 2-[2-(4-Acetoxy-3-methoxyphenyl)-ethyl]-benzothiazole
• Formula: C18 H15 N O3 S
• Calculated formula: C18 H16 N O3 S
• SMILES: c1(c(cc(cc1)/C=C/c1nc2c(cccc2)s1)OC)OC(=O)C
• Title of publication: Crystal Structure of an Unexpected Derivative of Curcumin: 2-[2-(4-Acetoxy-3-methoxyphenyl)ethyl]benzothiazole
• Authors of publication: CONCEPCIÓN LOZADA, M.; ENRÍQUEZ, Raúl G.; ORTÍZ, Benjamin; GNECCO, Dino; SORIANO-GARCÍA, Manuel
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2009
• Journal volume: 25
• Pages of publication: 97
• a: 7.182 ± 0.001 Å
• b: 11.1 ± 0.001 Å
• c: 20.644 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1645.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.2662
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.0553
• Weighted residual factors for all reflections included in the refinement: 0.0672
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No