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Information card for entry 2234112
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| Coordinates | 2234112.cif |
|---|---|
| Structure factors | 2234112.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (<i>E</i>)-3-(2-Chlorophenyl)-2-[(2-formylphenoxy)methyl]prop-2-enenitrile |
|---|---|
| Formula | C17 H12 Cl N O2 |
| Calculated formula | C17 H12 Cl N O2 |
| SMILES | Clc1c(/C=C(COc2ccccc2C=O)/C#N)cccc1 |
| Title of publication | (<i>E</i>)-3-(2-Chlorophenyl)-2-[(2-formylphenoxy)methyl]prop-2-enenitrile |
| Authors of publication | Manikandan, N.; Murugavel, S.; Kannan, D.; Bakthadoss, M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | o934 |
| a | 7.5022 ± 0.0004 Å |
| b | 7.8301 ± 0.0004 Å |
| c | 13.2379 ± 0.0008 Å |
| α | 75.47 ± 0.003° |
| β | 84.696 ± 0.002° |
| γ | 70.935 ± 0.002° |
| Cell volume | 711.43 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0532 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for significantly intense reflections | 0.1062 |
| Weighted residual factors for all reflections included in the refinement | 0.1142 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
2234112.cif 2234112.hkl |
| 181263 | 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 2/23/41. |
2234112.cif 2234112.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. |
2234112.cif 2234112.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234112.cif 2234112.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. | 2234112.cif 2234112.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234112.cif 2234112.hkl |
| 55368 | 2012-05-05 | cif/ Adding structures of 2234112 via cif-deposit CGI script. |
2234112.cif |
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Users of the data should acknowledge the original authors of the
structural data.