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Information card for entry 2240033
Preview
| Coordinates | 2240033.cif |
|---|---|
| Structure factors | 2240033.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-(2-Fluorobenzoyl)-2,7-dimethoxynaphthalene |
|---|---|
| Formula | C19 H15 F O3 |
| Calculated formula | C19 H15 F O3 |
| SMILES | Fc1c(C(=O)c2c(OC)ccc3ccc(OC)cc23)cccc1 |
| Title of publication | Crystal structure of 1-(2-fluorobenzoyl)-2,7-dimethoxynaphthalene |
| Authors of publication | Mohri, Saki; Ohisa, Shinji; Tsumuki, Takehiro; Yonezawa, Noriyuki; Okamoto, Akiko |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | 278 - 280 |
| a | 8.36074 ± 0.00015 Å |
| b | 15.5479 ± 0.0003 Å |
| c | 23.6898 ± 0.0004 Å |
| α | 90° |
| β | 94.163 ± 0.001° |
| γ | 90° |
| Cell volume | 3071.36 ± 0.1 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0554 |
| Residual factor for significantly intense reflections | 0.0431 |
| Weighted residual factors for significantly intense reflections | 0.1167 |
| Weighted residual factors for all reflections included in the refinement | 0.1246 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240033.cif 2240033.hkl |
| 181900 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/00 |
2240033.cif 2240033.hkl |
| 181320 | 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 2/24/00. |
2240033.cif 2240033.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. |
2240033.cif 2240033.hkl |
| 124560 | 2014-10-05 | cif/ hkl/ Adding structures of 2240033 via cif-deposit CGI script. |
2240033.cif 2240033.hkl |
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Users of the data should acknowledge the original authors of the
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