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Information card for entry 8102807
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| Coordinates | 8102807.cif |
|---|---|
| External links | ChemSpider; PubChem |
| Chemical name | ethyl 5-(-(2-hydroxyl-benzoylaminoimino)methyl)-3,4-dimethyl-1H-pyrrole-2- carboxylate ethanol 2-solvate, C~17~H~19~N~3~O~4~ . 2C~2~H~5~OH |
|---|---|
| Formula | C21 H31 N3 O6 |
| Calculated formula | C21 H31 N3 O6 |
| SMILES | OCC.N(/N=C/c1[nH]c(c(C)c1C)C(=O)OCC)C(=O)c1ccccc1O.CCO |
| Title of publication | Crystal structure of ethyl 5-((2-hydroxylbenzoylaminoimino)methyl)-3,4-dimethyl-1H-pyrrole-2-carboxylate — ethanol (1:2), C17H19N3O4 · 2C2H5OH |
| Authors of publication | Wei-Na Wu; Jian-Chao Shi; Xiao-Xia Li; Bao-Feng Qin |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2010 |
| Journal volume | 225 |
| Journal issue | 4 |
| Pages of publication | 725 |
| a | 10.4463 ± 0.0009 Å |
| b | 10.6362 ± 0.0009 Å |
| c | 11.0104 ± 0.0009 Å |
| α | 75.36 ± 0.001° |
| β | 84.69 ± 0.001° |
| γ | 78.884 ± 0.001° |
| Cell volume | 1160.19 ± 0.17 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0798 |
| Residual factor for significantly intense reflections | 0.0671 |
| Weighted residual factors for significantly intense reflections | 0.1794 |
| Weighted residual factors for all reflections included in the refinement | 0.1923 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8102807.cif |
| 202018 | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8102807.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8102807.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102807.cif |
| 13546 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102807 via cif-deposit CGI script. |
8102807.cif |
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