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Information card for entry 2240998
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| Coordinates | 2240998.cif |
|---|---|
| Structure factors | 2240998.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Phenylethanaminium 3-carboxyprop-2-enoate |
|---|---|
| Formula | C12 H15 N O4 |
| Calculated formula | C12 H15 N O4 |
| SMILES | c1(ccccc1)CC[NH3+].C(=O)(/C=C/C(=O)[O-])O |
| Title of publication | Crystal structure of 2-phenylethanaminium 3-carboxyprop-2-enoate |
| Authors of publication | Sowmya, N. Swarna; Sampathkrishnan, S.; Akilan, R.; Chakkaravarthi, G.; Kumar, R. Mohan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 9 |
| Pages of publication | o641 - o642 |
| a | 9.294 ± 0.0005 Å |
| b | 10.801 ± 0.0007 Å |
| c | 12.747 ± 0.0008 Å |
| α | 81.773 ± 0.004° |
| β | 88.907 ± 0.005° |
| γ | 87.396 ± 0.004° |
| Cell volume | 1265.02 ± 0.13 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1026 |
| Residual factor for significantly intense reflections | 0.0569 |
| Weighted residual factors for significantly intense reflections | 0.1619 |
| Weighted residual factors for all reflections included in the refinement | 0.1986 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181909 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09 |
2240998.cif 2240998.hkl |
| 153383 | 2015-08-13 | cif/ hkl/ Adding structures of 2240998 via cif-deposit CGI script. |
2240998.cif 2240998.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.