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Information card for entry 4026223
Preview
| Coordinates | 4026223.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H17 F3 N2 O2 |
|---|---|
| Calculated formula | C22 H17 F3 N2 O2 |
| SMILES | c12ccccc1C(N(C(=O)c1c2cccc1)Nc1ccccc1)OCC(F)(F)F |
| Title of publication | A Microwave-Assisted Diastereoselective Multicomponent Reaction To Access Dibenzo[c,e]azepinones: Synthesis and Biological Evaluation |
| Authors of publication | Vaibhav P. Mehta; Sachin G. Modha; Eelco Ruijter; Kristof Van Hecke; Luc Van Meervelt; Christophe Pannecouque; Jan Balzarini; Romano V. A. Orru; Erik Van der Eycken |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2011 |
| Journal volume | 76 |
| Pages of publication | 2828 - 2839 |
| a | 18.8136 ± 0.0007 Å |
| b | 12.6205 ± 0.0004 Å |
| c | 16.4241 ± 0.0007 Å |
| α | 90° |
| β | 92.335 ± 0.002° |
| γ | 90° |
| Cell volume | 3896.5 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0503 |
| Residual factor for significantly intense reflections | 0.0435 |
| Weighted residual factors for significantly intense reflections | 0.1069 |
| Weighted residual factors for all reflections included in the refinement | 0.1122 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
4026223.cif |
| 178441 | 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 4/02/62. |
4026223.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4026223.cif |
| 38573 | 2012-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 4026223 via cif-deposit CGI script. |
4026223.cif |
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Users of the data should acknowledge the original authors of the
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