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Information card for entry 2241231
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| Coordinates | 2241231.cif |
|---|---|
| Structure factors | 2241231.hkl |
| Original IUCr paper | HTML |
| Common name | Morpholin-4-ium cinnamate |
|---|---|
| Chemical name | Morpholin-4-ium 3-phenylprop-2-enoate |
| Formula | C13 H17 N O3 |
| Calculated formula | C13 H17 N O3 |
| SMILES | O=C([O-])/C=C/c1ccccc1.O1CC[NH2+]CC1 |
| Title of publication | Crystal structure of morpholin-4-ium cinnamate |
| Authors of publication | Smith, Graham |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 11 |
| Pages of publication | o850 - o851 |
| a | 5.7365 ± 0.0007 Å |
| b | 9.7526 ± 0.001 Å |
| c | 11.776 ± 0.0011 Å |
| α | 103.27 ± 0.008° |
| β | 93.468 ± 0.009° |
| γ | 105.493 ± 0.01° |
| Cell volume | 612.69 ± 0.12 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0634 |
| Residual factor for significantly intense reflections | 0.0431 |
| Weighted residual factors for significantly intense reflections | 0.0908 |
| Weighted residual factors for all reflections included in the refinement | 0.1002 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181913 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/12. |
2241231.cif 2241231.hkl |
| 169826 | 2015-10-29 | cif/ hkl/ Adding structures of 2241231 via cif-deposit CGI script. |
2241231.cif 2241231.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.