Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7213516
Preview
| Coordinates | 7213516.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H9 Br2 N O |
|---|---|
| Calculated formula | C9 H9 Br2 N O |
| SMILES | BrC1=C[C@@H]2N3C1(O)C(=C[C@@H]3CC2)Br |
| Title of publication | Azatriquinanes. Part 4.1 The chemistry of azatriquinenamine and its bromination productsElectronic supplementary information (ESI) available: 1H-NMR spectra for all new compounds described in this work. See http://www.rsc.org/suppdata/p1/b1/b107707d/ |
| Authors of publication | Lera, Manuel; Blake, Alexander J.; Wilson, Claire; Mascal, Mark |
| Journal of publication | Journal of the Chemical Society, Perkin Transactions 1 |
| Year of publication | 2001 |
| Journal issue | 23 |
| Pages of publication | 3145 |
| a | 11.049 ± 0.003 Å |
| b | 14.876 ± 0.004 Å |
| c | 13.085 ± 0.003 Å |
| α | 90° |
| β | 109.177 ± 0.005° |
| γ | 90° |
| Cell volume | 2031.4 ± 0.9 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0609 |
| Residual factor for significantly intense reflections | 0.0338 |
| Weighted residual factors for significantly intense reflections | 0.0571 |
| Weighted residual factors for all reflections included in the refinement | 0.0603 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180466 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/35. |
7213516.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
7213516.cif |
| 96328 | 2014-01-29 | cif/ Adding structures of 7213511, 7213512, 7213513, 7213514, 7213515, 7213516 via cif-deposit CGI script. |
7213516.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.