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Information card for entry 8101878
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| Coordinates | 8101878.cif |
|---|---|
| External links | ChemSpider; PubChem |
| Common name | 3-(4-methoxy-phenyl)-2-(triphenylphosphoranylimino)acrylic acid ethyl ester |
|---|---|
| Chemical name | ethyl 3-(4-methoxy-phenyl)-2-(triphenylphosphonioiminoyl)acrylate |
| Formula | C30 H28 N O3 P |
| Calculated formula | C30 H28 N O3 P |
| SMILES | P(=NC(=Cc1ccc(OC)cc1)C(=O)OCC)(c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Crystal structure of ethyl 3-(4-methoxy-phenyl)-2-(triphenylphosphonioiminoyl) acrylate, (C~6~H~5~)~3~PNC(COOC~2~H~5~)(C~7~H~5~OCH~3~) |
| Authors of publication | Yang, F.-L.; Guo, G.; Bittner, S. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2005 |
| Journal volume | 220 |
| Journal issue | 4 |
| Pages of publication | 601 - 602 |
| a | 10.169 ± 0.004 Å |
| b | 18.889 ± 0.007 Å |
| c | 14.336 ± 0.005 Å |
| α | 90° |
| β | 107.747 ± 0.01° |
| γ | 90° |
| Cell volume | 2622.6 ± 1.7 Å3 |
| Cell temperature | 301 ± 2 K |
| Ambient diffraction temperature | 301 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0877 |
| Residual factor for significantly intense reflections | 0.0543 |
| Weighted residual factors for significantly intense reflections | 0.1402 |
| Weighted residual factors for all reflections included in the refinement | 0.1733 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| 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. |
8101878.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. |
8101878.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. |
8101878.cif |
| 107934 | 2014-03-24 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101878.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101878.cif |
| 12617 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101878 via cif-deposit CGI script. |
8101878.cif |
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Users of the data should acknowledge the original authors of the
structural data.