Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2236208
Preview
| Coordinates | 2236208.cif |
|---|---|
| Structure factors | 2236208.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | [1-Methoxy-3-(pyridin-2-yl)indolizin-2-yl](pyridin-2-yl)methanone |
|---|---|
| Formula | C20 H15 N3 O2 |
| Calculated formula | C20 H15 N3 O2 |
| SMILES | O(c1c2n(cccc2)c(c1C(=O)c1ncccc1)c1ncccc1)C |
| Title of publication | [1-Methoxy-3-(pyridin-2-yl)indolizin-2-yl](pyridin-2-yl)methanone |
| Authors of publication | Kloubert, Tobias; Kretschmer, Robert; Görls, Helmar; Westerhausen, Matthias |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 9 |
| Pages of publication | o2631 - o2632 |
| a | 25.822 ± 0.002 Å |
| b | 11.4406 ± 0.0009 Å |
| c | 11.3602 ± 0.0007 Å |
| α | 90° |
| β | 107.07 ± 0.004° |
| γ | 90° |
| Cell volume | 3208.2 ± 0.4 Å3 |
| Cell temperature | 183 ± 2 K |
| Ambient diffraction temperature | 183 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1155 |
| Residual factor for significantly intense reflections | 0.0541 |
| Weighted residual factors for significantly intense reflections | 0.1158 |
| Weighted residual factors for all reflections included in the refinement | 0.1324 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2236208.cif 2236208.hkl |
| 181284 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/62. |
2236208.cif 2236208.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2236208.cif 2236208.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236208.cif 2236208.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2236208.cif 2236208.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236208.cif 2236208.hkl |
| 69777 | 2012-12-21 | cif/ Adding structures of 2236208 via cif-deposit CGI script. |
2236208.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.