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Information card for entry 2238064
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| Coordinates | 2238064.cif |
|---|---|
| Structure factors | 2238064.hkl |
| Original IUCr paper | HTML |
| Chemical name | (2,7-Dimethoxynaphthalen-1-yl)(naphthalen-1-yl)methanone |
|---|---|
| Formula | C23 H18 O3 |
| Calculated formula | C23 H18 O3 |
| SMILES | COc1ccc2c(c1)c(c(cc2)OC)C(=O)c1cccc2c1cccc2 |
| Title of publication | (2,7-Dimethoxynaphthalen-1-yl)(naphthalen-1-yl)methanone |
| Authors of publication | Tsumuki, Takehiro; Isogai, Atsumi; Kawano, Hiroyuki; Yonezawa, Noriyuki; Okamoto, Akiko |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 5 |
| Pages of publication | o663 |
| a | 16.1451 ± 0.0003 Å |
| b | 7.51303 ± 0.00014 Å |
| c | 29.0107 ± 0.0005 Å |
| α | 90° |
| β | 98.547 ± 0.001° |
| γ | 90° |
| Cell volume | 3479.88 ± 0.11 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0417 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for significantly intense reflections | 0.1008 |
| Weighted residual factors for all reflections included in the refinement | 0.1048 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181302 (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 2/23/80. |
2238064.cif 2238064.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. |
2238064.cif 2238064.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2238064.cif 2238064.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238064.cif 2238064.hkl |
| 86777 | 2013-07-11 | cif/ Adding structures of 2238064 via cif-deposit CGI script. |
2238064.cif |
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Users of the data should acknowledge the original authors of the
structural data.