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Information card for entry 1551808
Preview
| Coordinates | 1551808.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (R)-(+)-1-[1-methylpyrrol-2-yl)acetyl]-4-[(1-phenylethyl)semicarbazide |
|---|---|
| Formula | C16 H20 N4 O2 |
| Calculated formula | C16 H20 N4 O2 |
| SMILES | n1(c(ccc1)CC(=O)NNC(=O)N[C@H](C)c1ccccc1)C |
| Title of publication | Synthesis and Structural Studies of (R)-(+)-1-[(1-Methylpyrrol-2-yl)acetyl]-4-(1-phenylethyl)semicarbazide |
| Authors of publication | PITUCHA, Monika; RZACZYNSKA, Zofia; MAZUR, Liliana |
| Journal of publication | X-ray Structure Analysis Online |
| Year of publication | 2009 |
| Journal volume | 25 |
| Pages of publication | 67 |
| a | 10.887 ± 0.003 Å |
| b | 4.663 ± 0.001 Å |
| c | 15.784 ± 0.003 Å |
| α | 90° |
| β | 103.09 ± 0.02° |
| γ | 90° |
| Cell volume | 780.5 ± 0.3 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1979 |
| Residual factor for significantly intense reflections | 0.0568 |
| Weighted residual factors for significantly intense reflections | 0.0904 |
| Weighted residual factors for all reflections included in the refinement | 0.1247 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.969 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| 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. |
1551808.cif |
| 216421 | 2019-06-20 | cif/ Adding structures of 1551808 via cif-deposit CGI script. |
1551808.cif |
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Users of the data should acknowledge the original authors of the
structural data.