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Information card for entry 2228574
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| Coordinates | 2228574.cif |
|---|---|
| Structure factors | 2228574.hkl |
| Original IUCr paper | HTML |
| Common name | isonipecotamide phenylacetate hemihydrate |
|---|---|
| Chemical name | 4-Carbamoylpiperidinium phenylacetate hemihydrate |
| Formula | C14 H21 N2 O3.5 |
| Calculated formula | C14 H21 N2 O3.5 |
| SMILES | O=C(N)C1CC[NH2+]CC1.O=C([O-])Cc1ccccc1.O |
| Title of publication | 4-Carbamoylpiperidinium phenylacetate hemihydrate |
| Authors of publication | Smith, Graham; Wermuth, Urs D. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3260 |
| a | 12.3107 ± 0.0009 Å |
| b | 25.214 ± 0.002 Å |
| c | 9.5402 ± 0.001 Å |
| α | 90° |
| β | 90.469 ± 0.009° |
| γ | 90° |
| Cell volume | 2961.2 ± 0.4 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0757 |
| Residual factor for significantly intense reflections | 0.0453 |
| Weighted residual factors for significantly intense reflections | 0.0962 |
| Weighted residual factors for all reflections included in the refinement | 0.1053 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181206 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/85. |
2228574.cif 2228574.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228574.cif 2228574.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228574.cif 2228574.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. | 2228574.cif 2228574.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228574.cif 2228574.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228574.cif 2228574.hkl |
| 5801 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228572, 2228573, 2228574, 2228575, 2228576, 2228577, 2228578, 2228579, 2228580, 2228581 via cif-deposit CGI script. |
2228574.cif |
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Users of the data should acknowledge the original authors of the
structural data.