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Information card for entry 2235627
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| Coordinates | 2235627.cif |
|---|---|
| Structure factors | 2235627.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (<i>E</i>)-4-Hydroxy-2-{[(2-phenylethyl)iminiumyl]methyl}phenolate |
|---|---|
| Formula | C15 H15 N O2 |
| Calculated formula | C15 H15 N O2 |
| SMILES | O=C1/C(C=C(O)C=C1)=C\NCCc1ccccc1 |
| Title of publication | (<i>E</i>)-4-Hydroxy-2-{[(2-phenylethyl)iminiumyl]methyl}phenolate |
| Authors of publication | Ortegon-Reyna, David; Garcias-Morales, Cesar; García-Báez, Efren V.; Ariza-Castolo, Armando; Martínez-Martínez, Francisco J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | o2075 |
| a | 9.501 ± 0.0019 Å |
| b | 12.936 ± 0.003 Å |
| c | 12.551 ± 0.004 Å |
| α | 90° |
| β | 124.81 ± 0.02° |
| γ | 90° |
| Cell volume | 1266.5 ± 0.6 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 ± 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 | 0.0498 |
| Residual factor for significantly intense reflections | 0.0412 |
| Weighted residual factors for significantly intense reflections | 0.1021 |
| Weighted residual factors for all reflections included in the refinement | 0.1066 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| 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. |
2235627.cif 2235627.hkl |
| 181278 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/56. |
2235627.cif 2235627.hkl |
| 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. |
2235627.cif 2235627.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2235627.cif 2235627.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235627.cif 2235627.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2235627.cif 2235627.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235627.cif 2235627.hkl |
| 64100 | 2012-08-11 | cif/ Adding structures of 2235627 via cif-deposit CGI script. |
2235627.cif |
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Users of the data should acknowledge the original authors of the
structural data.