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Information card for entry 1519244
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| Coordinates | 1519244.cif |
|---|
| Formula | C21 H24 Br N O |
|---|---|
| Calculated formula | C21 H24 Br N O |
| SMILES | c1(cc2ccc1CCc1ccc(cc1C(=O)N(CC)CC)CC2)Br |
| Title of publication | C21H24BrNO |
| Authors of publication | Pelter, Andy; Coles, Simon J.; Hursthouse, Michael B. |
| Journal of publication | Crystal Structure Report Archive |
| Year of publication | 2000 |
| Pages of publication | 777 |
| a | 14.845 ± 0.003 Å |
| b | 15 ± 0.003 Å |
| c | 9.045 ± 0.0018 Å |
| α | 90° |
| β | 115.04 ± 0.03° |
| γ | 90° |
| Cell volume | 1824.8 ± 0.8 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0613 |
| Residual factor for significantly intense reflections | 0.0481 |
| Weighted residual factors for significantly intense reflections | 0.1076 |
| Weighted residual factors for all reflections included in the refinement | 0.1159 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1519244.cif |
| 135564 | 2015-05-05 | cif/ Adding structures of 1519244 via cif-deposit CGI script. |
1519244.cif |
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Users of the data should acknowledge the original authors of the
structural data.