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Information card for entry 2228308
Preview
| Coordinates | 2228308.cif |
|---|---|
| Structure factors | 2228308.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | Dicyclohexylammonium 4-(hydroxymethylamino)-4-oxobutanoate |
|---|---|
| Chemical name | Dicyclohexylammonium 3-[(hydroxymethyl)carbamoyl]propanoate |
| Formula | C17 H32 N2 O4 |
| Calculated formula | C17 H32 N2 O4 |
| SMILES | [NH2+](C1CCCCC1)C1CCCCC1.[O-]C(=O)CCC(=O)NCO |
| Title of publication | Dicyclohexylammonium 3-[(hydroxymethyl)carbamoyl]propanoate |
| Authors of publication | Rajeswari, Subadra; Venkatesa Prabhu, Ganesan; Tamilvendan, Dhanapal; Stoeckli-Evans, Helen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3096 |
| a | 5.6844 ± 0.0005 Å |
| b | 17.7967 ± 0.0012 Å |
| c | 18.4264 ± 0.0016 Å |
| α | 90° |
| β | 95.495 ± 0.007° |
| γ | 90° |
| Cell volume | 1855.5 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0787 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.0857 |
| Weighted residual factors for all reflections included in the refinement | 0.0951 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.93 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2228308.cif 2228308.hkl |
| 181204 | 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 2/22/83. |
2228308.cif 2228308.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. |
2228308.cif 2228308.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228308.cif 2228308.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. | 2228308.cif 2228308.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228308.cif 2228308.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228308.cif 2228308.hkl |
| 5774 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228302, 2228303, 2228304, 2228305, 2228306, 2228307, 2228308, 2228309, 2228310, 2228311 via cif-deposit CGI script. |
2228308.cif |
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Users of the data should acknowledge the original authors of the
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