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Information card for entry 8102542
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| Coordinates | 8102542.cif |
|---|---|
| External links | ChemSpider |
| Formula | C17 H24 N4 O4 |
|---|---|
| Calculated formula | C17 H24 N4 O4 |
| SMILES | [nH]1c(c(c(c1C(=O)OCC)C)C)/C=N/NC(=O)c1[nH]cc(c1C)C.O |
| Title of publication | Crystal structure of ethyl 5-[(3,4-dimethyl-1H-pyrrole-2-carboxylimino)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate monohydrate, C17H22N4O3 · H2O |
| Authors of publication | Yuan Wang; Wei-Na Wu; Rui-Qi Zhao; Qiu-Fen Wang; Bao-Feng Qin |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2009 |
| Journal volume | 224 |
| Journal issue | 4 |
| Pages of publication | 625 |
| a | 6.4444 ± 0.0006 Å |
| b | 12.1465 ± 0.0011 Å |
| c | 12.6768 ± 0.0011 Å |
| α | 109.337 ± 0.001° |
| β | 95.669 ± 0.001° |
| γ | 105.285 ± 0.001° |
| Cell volume | 884.13 ± 0.14 Å3 |
| Cell temperature | 296 ± 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 | 0.0464 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.1119 |
| Weighted residual factors for all reflections included in the refinement | 0.1185 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211175 (current) | 2018-09-26 | cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8. |
8102542.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. |
8102542.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. |
8102542.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102542.cif |
| 13281 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102542 via cif-deposit CGI script. |
8102542.cif |
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Users of the data should acknowledge the original authors of the
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