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Information card for entry 4026921
Preview
Coordinates | 4026921.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C14 H9 F6 N O2 S |
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Calculated formula | C14 H9 F6 N O2 S |
SMILES | s1c(nc(c1C(=O)OCC)C(F)(F)F)c1ccc(cc1)C(F)(F)F |
Title of publication | Diverse Trifluoromethyl Heterocycles from a Single Precursor |
Authors of publication | Mark A. Honey; Raffaele Pasceri; William Lewis; Christopher J. Moody |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2012 |
Journal volume | 77 |
Pages of publication | 1396 - 1405 |
a | 21.56 ± 0.0016 Å |
b | 14.2595 ± 0.0016 Å |
c | 29.844 ± 0.002 Å |
α | 90° |
β | 107.941 ± 0.008° |
γ | 90° |
Cell volume | 8728.9 ± 1.4 Å3 |
Cell temperature | 90 ± 2 K |
Ambient diffraction temperature | 90 ± 2 K |
Number of distinct elements | 6 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0613 |
Residual factor for significantly intense reflections | 0.0533 |
Weighted residual factors for significantly intense reflections | 0.1333 |
Weighted residual factors for all reflections included in the refinement | 0.1386 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
Diffraction radiation wavelength | 1.5418 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
178448 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/69. |
4026921.cif |
80985 | 2013-04-12 | cif/ Adding structures of 4026921 via cif-deposit CGI script. |
4026921.cif |
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Users of the data should acknowledge the original authors of the
structural data.