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Information card for entry 2240080
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| Coordinates | 2240080.cif |
|---|---|
| Structure factors | 2240080.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 4-Methyl-<i>N</i>-{[1-(4-methylbenzoyl)piperidin-4-yl]methyl}benzamide |
|---|---|
| Formula | C22 H26 N2 O2 |
| Calculated formula | C22 H26 N2 O2 |
| SMILES | Cc1ccc(C(=O)NCC2CCN(C(=O)c3ccc(cc3)C)CC2)cc1 |
| Title of publication | Crystal structure of 4-methyl-<i>N</i>-{[1-(4-methylbenzoyl)piperidin-4-yl]methyl}benzamide |
| Authors of publication | Prathebha, K.; Reuben Jonathan, D.; Sathya, S.; Vasanthi, R.; Usha, G. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | o1157 |
| a | 15.3749 ± 0.0006 Å |
| b | 13.1575 ± 0.0005 Å |
| c | 19.2929 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3902.9 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1836 |
| Residual factor for significantly intense reflections | 0.0595 |
| Weighted residual factors for significantly intense reflections | 0.1234 |
| Weighted residual factors for all reflections included in the refinement | 0.1716 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.925 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240080.cif 2240080.hkl |
| 181900 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/00 |
2240080.cif 2240080.hkl |
| 181320 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/00. |
2240080.cif 2240080.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240080.cif 2240080.hkl |
| 125440 | 2014-10-16 | cif/ hkl/ Adding structures of 2240080 via cif-deposit CGI script. |
2240080.cif 2240080.hkl |
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