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Information card for entry 8102100
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| Coordinates | 8102100.cif |
|---|---|
| External links | ChemSpider |
| Chemical name | 4-((4-methoxy-benzylidene)-amino)-1,5-dimethl-2-phenyl-pyrazolidin-3-ol |
|---|---|
| Formula | C19 H19 N3 O2 |
| Calculated formula | C19 H19 N3 O2 |
| SMILES | N(=C\c1ccc(OC)cc1)/C1C(=O)N(N(C=1C)C)c1ccccc1 |
| Title of publication | Crystal structure of 4-((4-methoxy-benzylidene)-amino)-1,5-dimethyl- 2-phenylpyrazolidin-3-ol, C~19~H~19~N~3~O~2~ |
| Authors of publication | Li, Z.-X.; Fei, N.; Yuan, W. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2007 |
| Journal volume | 222 |
| Journal issue | 2 |
| Pages of publication | 133 - 134 |
| a | 7.139 ± 0.002 Å |
| b | 24.886 ± 0.003 Å |
| c | 9.473 ± 0.003 Å |
| α | 90° |
| β | 96.66 ± 0.002° |
| γ | 90° |
| Cell volume | 1671.6 ± 0.7 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0828 |
| Residual factor for significantly intense reflections | 0.0544 |
| Weighted residual factors for significantly intense reflections | 0.1377 |
| Weighted residual factors for all reflections included in the refinement | 0.1615 |
| 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 |
|---|---|---|---|
| 202018 (current) | 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. |
8102100.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. |
8102100.cif |
| 108257 | 2014-03-29 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8102100.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102100.cif |
| 12839 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102100 via cif-deposit CGI script. |
8102100.cif |
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Users of the data should acknowledge the original authors of the
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