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Information card for entry 2240493
Preview
| Coordinates | 2240493.cif |
|---|---|
| Structure factors | 2240493.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(4-Fluoro-3-methylphenyl)-5-{[(naphthalen-1-yl)oxy]methyl}-1,3,4-oxadiazole |
|---|---|
| Formula | C20 H15 F N2 O2 |
| Calculated formula | C20 H15 F N2 O2 |
| SMILES | c12ccccc1cccc2OCc1nnc(c2ccc(c(c2)C)F)o1 |
| Title of publication | Crystal structure of 2-(4-fluoro-3-methylphenyl)-5-{[(naphthalen-1-yl)oxy]methyl}-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 | 4 |
| Pages of publication | o229 - o230 |
| a | 7.4236 ± 0.0004 Å |
| b | 7.5062 ± 0.0004 Å |
| c | 16.3519 ± 0.0008 Å |
| α | 77.092 ± 0.003° |
| β | 77.494 ± 0.003° |
| γ | 66.734 ± 0.003° |
| Cell volume | 807.51 ± 0.08 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 | 0.0714 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.1105 |
| Weighted residual factors for all reflections included in the refinement | 0.1343 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| 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 |
2240493.cif 2240493.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. |
2240493.cif 2240493.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. |
2240493.cif 2240493.hkl |
| 134014 | 2015-03-18 | cif/ hkl/ Adding structures of 2240493 via cif-deposit CGI script. |
2240493.cif 2240493.hkl |
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Users of the data should acknowledge the original authors of the
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