Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4025731
Preview
| Coordinates | 4025731.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H17 F3 N2 O3 |
|---|---|
| Calculated formula | C21 H17 F3 N2 O3 |
| Title of publication | Stereoselective Synthesis of 2-Carbamoyl-2-cyanocyclopropanecarboxylates by Tandem Oxidative Cyclization and Neighboring Group-Assisted Decarboxylation |
| Authors of publication | Hua Wang; Renhua Fan |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2010 |
| Journal volume | 75 |
| Pages of publication | 6994 - 6997 |
| a | 9.137 ± 0.005 Å |
| b | 9.805 ± 0.005 Å |
| c | 11.58 ± 0.006 Å |
| α | 89.004 ± 0.007° |
| β | 89.676 ± 0.007° |
| γ | 74.236 ± 0.007° |
| Cell volume | 998.3 ± 0.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1973 |
| Residual factor for significantly intense reflections | 0.15 |
| Weighted residual factors for significantly intense reflections | 0.4211 |
| Weighted residual factors for all reflections included in the refinement | 0.4925 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.709 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4025731.cif |
| 178436 | 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 4/02/57. |
4025731.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4025731.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4025731.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' ) & |
4025731.cif |
| 11536 | 2011-02-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4025731 via cif-deposit CGI script. |
4025731.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.