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Information card for entry 1546669
Preview
| Coordinates | 1546669.cif |
|---|---|
| Structure factors | 1546669.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-(1-Benzyl-2,5-dimethyl-4-phenyl-1<i>H</i>-pyrrol-3-yl)ethanone |
|---|---|
| Formula | C21 H21 N O |
| Calculated formula | C21 H21 N O |
| SMILES | c1(c(c(c(C)n1Cc1ccccc1)c1ccccc1)C(=O)C)C |
| Title of publication | 1-(1-Benzyl-2,5-dimethyl-4-phenyl-1<i>H</i>-pyrrol-3-yl)ethanone |
| Authors of publication | Louroubi, Abdelhadi; Outouch, Rachid; Ait Ali, Mustapha; Spannenberg, Anke; El Firdoussi, Larbi |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 6 |
| Pages of publication | x170895 |
| a | 10.721 ± 0.0002 Å |
| b | 13.7039 ± 0.0002 Å |
| c | 11.5761 ± 0.0002 Å |
| α | 90° |
| β | 107.032 ± 0.0006° |
| γ | 90° |
| Cell volume | 1626.16 ± 0.05 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0433 |
| Residual factor for significantly intense reflections | 0.0383 |
| Weighted residual factors for significantly intense reflections | 0.099 |
| Weighted residual factors for all reflections included in the refinement | 0.1039 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1546669.cif 1546669.hkl |
| 199263 | 2017-07-25 | cif/ hkl/ Adding structures of 1546669 via cif-deposit CGI script. |
1546669.cif 1546669.hkl |
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Users of the data should acknowledge the original authors of the
structural data.