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Information card for entry 2230332
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| Coordinates | 2230332.cif |
|---|---|
| Structure factors | 2230332.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-Benzyl-3,5-bis(4-methylbenzylidene)-4-oxopiperidin-1-ium chloride acetic acid monosolvate |
|---|---|
| Formula | C30 H32 Cl N O3 |
| Calculated formula | C30 H32 Cl N O3 |
| SMILES | [Cl-].[NH+]1(CC(=C\c2ccc(cc2)C)/C(=O)/C(=C/c2ccc(cc2)C)C1)Cc1ccccc1.O=C(O)C |
| Title of publication | 1-Benzyl-3,5-bis(4-methylbenzylidene)-4-oxopiperidin-1-ium chloride acetic acid monosolvate |
| Authors of publication | Sun, Ju-feng; Xing, Juan; Han, Jing-tian |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | o1350 |
| a | 7.1488 ± 0.0005 Å |
| b | 11.2799 ± 0.0007 Å |
| c | 17.6271 ± 0.0011 Å |
| α | 103.181 ± 0.006° |
| β | 98.087 ± 0.006° |
| γ | 92.407 ± 0.006° |
| Cell volume | 1366.15 ± 0.16 Å3 |
| Cell temperature | 288.15 K |
| Ambient diffraction temperature | 288.15 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 | 0.0773 |
| Residual factor for significantly intense reflections | 0.0536 |
| Weighted residual factors for significantly intense reflections | 0.1398 |
| Weighted residual factors for all reflections included in the refinement | 0.1575 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181225 (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 2/23/03. |
2230332.cif 2230332.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. |
2230332.cif 2230332.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230332.cif 2230332.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. | 2230332.cif 2230332.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230332.cif 2230332.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230332.cif 2230332.hkl |
| 22312 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230332 via cif-deposit CGI script. |
2230332.cif |
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Users of the data should acknowledge the original authors of the
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