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Information card for entry 2233389
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| Coordinates | 2233389.cif |
|---|---|
| Structure factors | 2233389.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | Methyl (2<i>Z</i>)-2-{[<i>N</i>-(2-formylphenyl)- 4-methylbenzenesulfonamido]methyl}-3-(naphthalen-1-yl)prop-2-enoate |
|---|---|
| Formula | C29 H25 N O5 S |
| Calculated formula | C29 H25 N O5 S |
| SMILES | S(=O)(=O)(N(c1ccccc1C=O)C/C(=C\c1c2ccccc2ccc1)C(=O)OC)c1ccc(C)cc1 |
| Title of publication | Methyl (2<i>Z</i>)-2-{[<i>N</i>-(2-formylphenyl)-4-methylbenzenesulfonamido]methyl}-3-(naphthalen-1-yl)prop-2-enoate |
| Authors of publication | Madhanraj, R.; Murugavel, S.; Kannan, D.; Bakthadoss, M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 2 |
| Pages of publication | o330 - o331 |
| a | 8.0162 ± 0.0003 Å |
| b | 12.0887 ± 0.0005 Å |
| c | 13.8703 ± 0.0006 Å |
| α | 107.788 ± 0.002° |
| β | 90.068 ± 0.001° |
| γ | 93.446 ± 0.002° |
| Cell volume | 1277.27 ± 0.09 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 | 0.0634 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.1026 |
| Weighted residual factors for all reflections included in the refinement | 0.1157 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2233389.cif 2233389.hkl |
| 201979 | 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. |
2233389.cif 2233389.hkl |
| 181255 | 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 2/23/33. |
2233389.cif 2233389.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. |
2233389.cif 2233389.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233389.cif 2233389.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. | 2233389.cif 2233389.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233389.cif 2233389.hkl |
| 38177 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2233389 via cif-deposit CGI script. |
2233389.cif |
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Users of the data should acknowledge the original authors of the
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