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Information card for entry 1550336
Preview
| Coordinates | 1550336.cif |
|---|---|
| Structure factors | 1550336.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Formula | C9 H11 N O3 |
|---|---|
| Calculated formula | C9 H11 N O3 |
| SMILES | O(C)c1cc(CNC=O)ccc1O |
| Title of publication | Polar crystal of vanillylformamide through replacement of the alkene by an isosteric formamide group |
| Authors of publication | Baillargeon, Pierre; Rahem, Tarik; Amigo, Carl; Fortin, Daniel; Dory, Yves L. |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 12 |
| Pages of publication | x181630 |
| a | 4.8011 ± 0.0002 Å |
| b | 6.5522 ± 0.0003 Å |
| c | 7.5052 ± 0.0003 Å |
| α | 93.618 ± 0.002° |
| β | 107.044 ± 0.002° |
| γ | 95.658 ± 0.002° |
| Cell volume | 223.575 ± 0.017 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0548 |
| Residual factor for significantly intense reflections | 0.0515 |
| Weighted residual factors for significantly intense reflections | 0.1447 |
| Weighted residual factors for all reflections included in the refinement | 0.154 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.115 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1550336.cif 1550336.hkl |
| 212403 | 2018-12-06 | cif/ hkl/ Adding structures of 1550336 via cif-deposit CGI script. |
1550336.cif 1550336.hkl |
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Users of the data should acknowledge the original authors of the
structural data.