Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4025204
Preview
| Coordinates | 4025204.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C17 H14 N2 |
|---|---|
| Calculated formula | C17 H14 N2 |
| SMILES | n1(cnc2c1cc(c(c2)C)C)C#Cc1ccccc1 |
| Title of publication | Cu-Catalyzed N-Alkynylation of Imidazoles, Benzimidazoles, Indazoles, and Pyrazoles Using PEG as Solvent Medium |
| Authors of publication | Glenn A. Burley; David L. Davies; Gerry A. Griffith; Michael Lee; Kuldip Singh |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2010 |
| Journal volume | 75 |
| Pages of publication | 980 - 983 |
| a | 17.803 ± 0.013 Å |
| b | 5.777 ± 0.004 Å |
| c | 12.736 ± 0.01 Å |
| α | 90° |
| β | 90.71 ± 0.02° |
| γ | 90° |
| Cell volume | 1309.8 ± 1.7 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.2773 |
| Residual factor for significantly intense reflections | 0.0994 |
| Weighted residual factors for significantly intense reflections | 0.2167 |
| Weighted residual factors for all reflections included in the refinement | 0.3129 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.757 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4025204.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4025204.cif |
| 178431 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/52. |
4025204.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4025204.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4025204.cif |
| 17004 | 2011-03-31 | cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif | sort | xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} | > cif_filter --add-cif-header {} | > sponge {} ) 2>&1 | grep NOTE; then svn revert {}; > fi' ) & |
4025204.cif |
| 10977 | 2011-02-14 | ../uploads/cif-deposit/cod/cif Adding structures of 4025204 via cif-deposit CGI script. |
4025204.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.