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Information card for entry 1544256
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| Coordinates | 1544256.cif |
|---|---|
| Structure factors | 1544256.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>S</i>)-2-Azaniumyl-2-methyl-3-phenylpropanoate monohydrate |
|---|---|
| Formula | C10 H15 N O3 |
| Calculated formula | C10 H15 N O3 |
| SMILES | C[C@@]([NH3+])(C(=O)[O-])Cc1ccccc1.O |
| Title of publication | (<i>S</i>)-2-Azaniumyl-2-methyl-3-phenylpropanoate monohydrate |
| Authors of publication | Fujii, Isao |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 10 |
| Pages of publication | x161516 |
| a | 6.1146 ± 0.0009 Å |
| b | 28.3272 ± 0.001 Å |
| c | 5.9614 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1032.6 ± 0.2 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0313 |
| Residual factor for significantly intense reflections | 0.0285 |
| Weighted residual factors for significantly intense reflections | 0.0779 |
| Weighted residual factors for all reflections included in the refinement | 0.0818 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 187214 (current) | 2016-10-08 | cif/ hkl/ Adding structures of 1544256 via cif-deposit CGI script. |
1544256.cif 1544256.hkl |
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