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Information card for entry 2227322
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| Coordinates | 2227322.cif |
|---|---|
| Structure factors | 2227322.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-(2-Amino-5-nitroanilino)-5,5-dimethylcyclohex-2-en-1-one 0.25-hydrate |
|---|---|
| Formula | C14 H17.5 N3 O3.25 |
| Calculated formula | C14 H17.5 N3 O3.25 |
| SMILES | O=C1CC(CC(=C1)Nc1cc(N(=O)=O)ccc1N)(C)C.O |
| Title of publication | 3-(2-Amino-5-nitroanilino)-5,5-dimethylcyclohex-2-en-1-one 0.25-hydrate |
| Authors of publication | Mehdi, Sayed Hasan; Hashim, Rokiah; Ghalib, Raza Murad; Goh, Jia Hao; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 9 |
| Pages of publication | o2414 - o2415 |
| a | 18.9043 ± 0.0001 Å |
| b | 16.7048 ± 0.0001 Å |
| c | 17.8806 ± 0.0002 Å |
| α | 90° |
| β | 102.443 ± 0.001° |
| γ | 90° |
| Cell volume | 5513.93 ± 0.08 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.086 |
| Residual factor for significantly intense reflections | 0.0528 |
| Weighted residual factors for significantly intense reflections | 0.1196 |
| Weighted residual factors for all reflections included in the refinement | 0.1348 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181194 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/73. |
2227322.cif 2227322.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. |
2227322.cif 2227322.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227322.cif 2227322.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. | 2227322.cif 2227322.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227322.cif 2227322.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227322.cif 2227322.hkl |
| 4359 | 2010-12-17 | ../uploads/cif-deposit/cod/cif Adding structures of 2227322 via cif-deposit CGI script. |
2227322.cif |
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Users of the data should acknowledge the original authors of the
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