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Information card for entry 1551774
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Coordinates | 1551774.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 2-[2-(4-Acetoxy-3-methoxyphenyl)-ethyl]-benzothiazole |
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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 Å3 |
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 |
Revision | Date | Message | Files |
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216386 (current) | 2019-06-20 | cif/ Adding structures of 1551774 via cif-deposit CGI script. |
1551774.cif |
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