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Information card for entry 2240449
Preview
Coordinates | 2240449.cif |
---|---|
Structure factors | 2240449.hkl |
Original IUCr paper | HTML |
Chemical name | 2-{[(Naphthalen-1-yl)oxy]methyl}-5-(2,4,5-trifluorophenyl)-1,3,4-oxadiazole |
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Formula | C19 H11 F3 N2 O2 |
Calculated formula | C19 H11 F3 N2 O2 |
SMILES | c1ccc2ccccc2c1OCc1nnc(c2cc(c(cc2F)F)F)o1 |
Title of publication | Crystal structure of 2-{[(naphthalen-1-yl)oxy]methyl}-5-(2,4,5-trifluorophenyl)-1,3,4-oxadiazole |
Authors of publication | Govindhan, Muniyappan; Subramanian, Kathavarayan; Viswanathan, Vijayan; Velmurugan, Devadasan |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2015 |
Journal volume | 71 |
Journal issue | 3 |
Pages of publication | o190 - o191 |
a | 7.4817 ± 0.0005 Å |
b | 7.5928 ± 0.0005 Å |
c | 15.7908 ± 0.001 Å |
α | 78.673 ± 0.003° |
β | 78.404 ± 0.003° |
γ | 65.37 ± 0.003° |
Cell volume | 792.36 ± 0.09 Å3 |
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 | 0.0679 |
Residual factor for significantly intense reflections | 0.0468 |
Weighted residual factors for significantly intense reflections | 0.1241 |
Weighted residual factors for all reflections included in the refinement | 0.1397 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
181904 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/04 |
2240449.cif 2240449.hkl |
181324 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/04. |
2240449.cif 2240449.hkl |
176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240449.cif 2240449.hkl |
132179 | 2015-02-21 | cif/ hkl/ Adding structures of 2240449 via cif-deposit CGI script. |
2240449.cif 2240449.hkl |
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Users of the data should acknowledge the original authors of the
structural data.