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Information card for entry 2233446
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| Coordinates | 2233446.cif |
|---|---|
| Structure factors | 2233446.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | Methyl 2-[(carbamoylamino)imino]-2-(3-{1-[(carbamoylamino)imino]- 2-methoxy-2-oxoethyl}phenyl)acetate ethanol monosolvate monohydrate |
|---|---|
| Formula | C16 H24 N6 O8 |
| Calculated formula | C16 H24 N6 O8 |
| SMILES | c1(cc(ccc1)/C(=N\NC(=O)N)C(=O)OC)C(=N\NC(=O)N)/C(=O)OC.C(C)O.O |
| Title of publication | Methyl 2-[(carbamoylamino)imino]-2-(3-{1-[(carbamoylamino)imino]-2-methoxy-2-oxoethyl}phenyl)acetate ethanol monosolvate monohydrate |
| Authors of publication | Ismatov, Dilmurot; Azizov, Umarkhon; Ashurov, Jamshid; Talipov, Samat |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 2 |
| Pages of publication | o464 |
| a | 7.581 ± 0.0002 Å |
| b | 12.1216 ± 0.0003 Å |
| c | 23.0379 ± 0.0007 Å |
| α | 90° |
| β | 97.254 ± 0.003° |
| γ | 90° |
| Cell volume | 2100.1 ± 0.1 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.064 |
| Residual factor for significantly intense reflections | 0.0425 |
| Weighted residual factors for significantly intense reflections | 0.116 |
| Weighted residual factors for all reflections included in the refinement | 0.1253 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.976 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2233446.cif 2233446.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2233446.cif 2233446.hkl |
| 181256 | 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 2/23/34. |
2233446.cif 2233446.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. |
2233446.cif 2233446.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233446.cif 2233446.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. | 2233446.cif 2233446.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233446.cif 2233446.hkl |
| 38239 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2233446 via cif-deposit CGI script. |
2233446.cif |
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Users of the data should acknowledge the original authors of the
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