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Information card for entry 2240729
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| Coordinates | 2240729.cif |
|---|---|
| Structure factors | 2240729.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-(4-chlorophenoxy)-4-(2-nitrophenyl)azetidin-2-one |
|---|---|
| Formula | C15 H11 Cl N2 O4 |
| Calculated formula | C15 H11 Cl N2 O4 |
| SMILES | Clc1ccc(O[C@@H]2C(=O)N[C@@H]2c2ccccc2N(=O)=O)cc1.Clc1ccc(O[C@H]2C(=O)N[C@H]2c2ccccc2N(=O)=O)cc1 |
| Title of publication | Crystal structure of 3-(4-chlorophenoxy)-4-(2-nitrophenyl)azetidin-2-one with an unknown solvate |
| Authors of publication | Çelikesir, Sevim Türktekin; Akkurt, Mehmet; Jarrahpour, Aliasghar; Shafie, Habib Allah; Çelik, Ömer |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 1 |
| Pages of publication | o8 - o9 |
| a | 16.9505 ± 0.0004 Å |
| b | 4.6517 ± 0.0001 Å |
| c | 21.7167 ± 0.0006 Å |
| α | 90° |
| β | 99.757 ± 0.001° |
| γ | 90° |
| Cell volume | 1687.56 ± 0.07 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0687 |
| Residual factor for significantly intense reflections | 0.0493 |
| Weighted residual factors for significantly intense reflections | 0.1252 |
| Weighted residual factors for all reflections included in the refinement | 0.1353 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181907 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/07 |
2240729.cif 2240729.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2240729.cif 2240729.hkl |
| 136890 | 2015-05-18 | cif/ hkl/ Adding structures of 2240729 via cif-deposit CGI script. |
2240729.cif 2240729.hkl |
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Users of the data should acknowledge the original authors of the
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