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Information card for entry 2234699
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| Coordinates | 2234699.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (<i>E</i>)-<i>N</i>'-[3-(4-Chlorobenzoyloxy)benzylidene]pyridine-4- carbohydrazide acetic acid monosolvate monohydrate |
|---|---|
| Formula | C22 H20 Cl N3 O6 |
| Calculated formula | C22 H20 Cl N3 O6 |
| SMILES | Clc1ccc(cc1)C(=O)Oc1cccc(c1)/C=N/NC(=O)c1ccncc1.O=C(O)C.O |
| Title of publication | (<i>E</i>)-<i>N</i>'-[3-(4-Chlorobenzoyloxy)benzylidene]pyridine-4-carbohydrazide acetic acid monosolvate monohydrate |
| Authors of publication | Diao, Chun-Hua; Fan, Zhi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | o1517 |
| a | 6.6666 ± 0.0015 Å |
| b | 7.5437 ± 0.0017 Å |
| c | 24.781 ± 0.006 Å |
| α | 81.526 ± 0.004° |
| β | 82.969 ± 0.004° |
| γ | 66.632 ± 0.004° |
| Cell volume | 1128.7 ± 0.5 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0801 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for significantly intense reflections | 0.0986 |
| Weighted residual factors for all reflections included in the refinement | 0.1185 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 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. |
2234699.cif |
| 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. |
2234699.cif |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234699.cif |
| 60196 | 2012-06-14 | cif/ Adding structures of 2234699 via cif-deposit CGI script. |
2234699.cif |
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Users of the data should acknowledge the original authors of the
structural data.