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Information card for entry 4505400
Preview
| Coordinates | 4505400.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 3-[(E)-2-(4-aminophenyl)-1-ethenyl]phenol |
|---|---|
| Formula | C14 H13 N O |
| Calculated formula | C14 H13 N O |
| SMILES | Oc1cccc(c1)/C=C/c1ccc(N)cc1 |
| Title of publication | A Novel Saturated Hydrogen Bridge Architecture in Supraminols |
| Authors of publication | Bhogala, Balakrishna R.; Vangala, Venu R.; Smith, Philip S.; Howard, Judith A. K.; Desiraju, Gautam R. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2004 |
| Journal volume | 4 |
| Journal issue | 4 |
| Pages of publication | 647 |
| a | 11.4815 ± 0.0005 Å |
| b | 26.0534 ± 0.0016 Å |
| c | 7.1885 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2150.3 ± 0.2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 56 |
| Hermann-Mauguin space group symbol | P c c n |
| Hall space group symbol | -P 2ab 2ac |
| Residual factor for all reflections | 0.0809 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for significantly intense reflections | 0.0838 |
| Weighted residual factors for all reflections included in the refinement | 0.0952 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.906 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4505400.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4505400.cif |
| 179589 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/54. |
4505400.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4505400.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4505400.cif |
| 51414 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4505400, 4505401 via cif-deposit CGI script. |
4505400.cif |
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Users of the data should acknowledge the original authors of the
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