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Information card for entry 2238362
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| Coordinates | 2238362.cif |
|---|---|
| Structure factors | 2238362.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-Butanoyl-<i>N</i>-(3-chloro-1,4-dioxonaphthalen-2-yl)butanamide |
|---|---|
| Formula | C18 H18 Cl N O4 |
| Calculated formula | C18 H18 Cl N O4 |
| SMILES | CCCC(=O)N(C1=C(Cl)C(=O)c2c(C1=O)cccc2)C(=O)CCC |
| Title of publication | <i>N</i>-Butanoyl-<i>N</i>-(3-chloro-1,4-dioxonaphthalen-2-yl)butanamide |
| Authors of publication | Butcher, Ray J.; Berhe, Solomon; Anderson, Alan J.; Bakare, Oladapo |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 8 |
| Pages of publication | o1230 |
| a | 8.1717 ± 0.001 Å |
| b | 8.3117 ± 0.001 Å |
| c | 14.6841 ± 0.0015 Å |
| α | 93.119 ± 0.009° |
| β | 98.369 ± 0.01° |
| γ | 118.043 ± 0.012° |
| Cell volume | 862.2 ± 0.2 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.1143 |
| Residual factor for significantly intense reflections | 0.0767 |
| Weighted residual factors for significantly intense reflections | 0.2003 |
| Weighted residual factors for all reflections included in the refinement | 0.2265 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.117 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181305 (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 2/23/83. |
2238362.cif 2238362.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. |
2238362.cif 2238362.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238362.cif 2238362.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238362.cif 2238362.hkl |
| 88204 | 2013-09-04 | cif/ Adding structures of 2238362 via cif-deposit CGI script. |
2238362.cif |
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