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Information card for entry 2235494
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| Coordinates | 2235494.cif |
|---|---|
| Structure factors | 2235494.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(2-Chlorobenzyl)-3,5-dimethyl-2,6-diphenylpiperidine |
|---|---|
| Formula | C26 H28 Cl N |
| Calculated formula | C26 H28 Cl N |
| SMILES | Clc1ccccc1CN1[C@H](c2ccccc2)[C@H](C)C[C@@H](C)[C@@H]1c1ccccc1.Clc1ccccc1CN1[C@@H](c2ccccc2)[C@@H](C)C[C@H](C)[C@H]1c1ccccc1 |
| Title of publication | 1-(2-Chlorobenzyl)-3,5-dimethyl-2,6-diphenylpiperidine |
| Authors of publication | Ramalingan, Chennan; Ng, Seik Weng; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | o2301 - o2302 |
| a | 13.494 ± 0.0006 Å |
| b | 17.3005 ± 0.0006 Å |
| c | 18.5078 ± 0.0006 Å |
| α | 90° |
| β | 100.892 ± 0.004° |
| γ | 90° |
| Cell volume | 4242.9 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0753 |
| Residual factor for significantly intense reflections | 0.0495 |
| Weighted residual factors for significantly intense reflections | 0.1097 |
| Weighted residual factors for all reflections included in the refinement | 0.1248 |
| 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 |
|---|---|---|---|
| 181276 (current) | 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 2/23/54. |
2235494.cif 2235494.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. |
2235494.cif 2235494.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235494.cif 2235494.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. | 2235494.cif 2235494.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235494.cif 2235494.hkl |
| 63963 | 2012-08-10 | cif/ Adding structures of 2235494 via cif-deposit CGI script. |
2235494.cif |
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Users of the data should acknowledge the original authors of the
structural data.