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Information card for entry 2237307
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| Coordinates | 2237307.cif |
|---|---|
| Structure factors | 2237307.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-{(<i>Z</i>)-[2-Methoxy-5-(trifluoromethyl)anilino]methylidene}naphthalen- 2(1<i>H</i>)-one |
|---|---|
| Formula | C19 H14 F3 N O2 |
| Calculated formula | C19 H14 F3 N O2 |
| SMILES | COc1ccc(cc1N/C=C1\C(=O)C=Cc2c1cccc2)C(F)(F)F |
| Title of publication | 1-{(<i>Z</i>)-[2-Methoxy-5-(trifluoromethyl)anilino]methylidene}naphthalen-2(1<i>H</i>)-one |
| Authors of publication | Kargılı, Hakan; Alaman Ağar, Ayşen; Alpaslan, Gökhan; Büyükgüngör, Orhan; Erdönmez, Ahmet |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 2 |
| Pages of publication | o163 |
| a | 16.3922 ± 0.001 Å |
| b | 5.7201 ± 0.0002 Å |
| c | 17.7632 ± 0.001 Å |
| α | 90° |
| β | 106.284 ± 0.005° |
| γ | 90° |
| Cell volume | 1598.75 ± 0.15 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1122 |
| Residual factor for significantly intense reflections | 0.048 |
| Weighted residual factors for significantly intense reflections | 0.0812 |
| Weighted residual factors for all reflections included in the refinement | 0.0969 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.948 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181295 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/73. |
2237307.cif 2237307.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2237307.cif 2237307.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2237307.cif 2237307.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237307.cif 2237307.hkl |
| 75314 | 2013-03-09 | cif/ Adding structures of 2237307 via cif-deposit CGI script. |
2237307.cif |
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Users of the data should acknowledge the original authors of the
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