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Information card for entry 2239484
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| Coordinates | 2239484.cif |
|---|---|
| Structure factors | 2239484.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 3-(9-chloro-10-oxo-9,10-dihydroanthracen-9-yl)-5-methylisoxazole-4-\ carboxylate |
|---|---|
| Formula | C21 H16 Cl N O4 |
| Calculated formula | C21 H16 Cl N O4 |
| SMILES | CCOC(=O)c1c(C)onc1C1(Cl)c2ccccc2C(=O)c2c1cccc2 |
| Title of publication | Ethyl 3-(9-chloro-10-oxo-9,10-dihydroanthracen-9-yl)-5-methylisoxazole-4-carboxylate |
| Authors of publication | Duncan, Nathan S.; Beall, Howard D.; Kearns, Alison K.; Li, Chun; Natale, Nicholas R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | o315 - o316 |
| a | 10.0121 ± 0.0003 Å |
| b | 12.6146 ± 0.0004 Å |
| c | 14.9503 ± 0.0004 Å |
| α | 77.9547 ± 0.0014° |
| β | 73.4361 ± 0.0013° |
| γ | 89.1187 ± 0.0013° |
| Cell volume | 1768.04 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0362 |
| Residual factor for significantly intense reflections | 0.033 |
| Weighted residual factors for significantly intense reflections | 0.0858 |
| Weighted residual factors for all reflections included in the refinement | 0.0886 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181894 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/94. |
2239484.cif 2239484.hkl |
| 181313 | 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 2/23/94. |
2239484.cif 2239484.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2239484.cif 2239484.hkl |
| 110767 | 2014-04-19 | cif/ hkl/ Adding structures of 2239484 via cif-deposit CGI script. |
2239484.cif 2239484.hkl |
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