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Information card for entry 2232244
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| Coordinates | 2232244.cif |
|---|---|
| Structure factors | 2232244.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-[3-(4-Nitrophenyl)propanoyl]urea acetic acid monosolvate |
|---|---|
| Formula | C12 H15 N3 O6 |
| Calculated formula | C12 H15 N3 O6 |
| SMILES | N(C(=O)CCc1ccc(N(=O)=O)cc1)C(=O)N.O=C(O)C |
| Title of publication | 1-[3-(4-Nitrophenyl)propanoyl]urea acetic acid monosolvate |
| Authors of publication | Merzouki, Soraya; Mouats, Chabane; Bendeif, El-Eulmi; Pillet, Sebastien; Bouchouit, Karim |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o2892 |
| a | 7.4252 ± 0.0003 Å |
| b | 7.9601 ± 0.0003 Å |
| c | 11.4375 ± 0.0004 Å |
| α | 92.736 ± 0.003° |
| β | 92.939 ± 0.003° |
| γ | 91.091 ± 0.003° |
| Cell volume | 674.2 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0451 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for significantly intense reflections | 0.107 |
| Weighted residual factors for all reflections included in the refinement | 0.1106 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181244 (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 2/23/22. |
2232244.cif 2232244.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. |
2232244.cif 2232244.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232244.cif 2232244.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2232244.cif 2232244.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232244.cif 2232244.hkl |
| 30896 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232244 via cif-deposit CGI script. |
2232244.cif |
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Users of the data should acknowledge the original authors of the
structural data.