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Information card for entry 7151996
Preview
| Coordinates | 7151996.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H14 N2 |
|---|---|
| Calculated formula | C21 H14 N2 |
| SMILES | n12c3ccccc3cnc1c(c1c2cccc1)c1ccccc1 |
| Title of publication | Unprecedented intramolecular [3 + 2] cycloadditions of azido-ketenimines and azido-carbodiimides. Synthesis of indolo[1,2-a]quinazolines and tetrazolo[5,1-b]quinazolines. |
| Authors of publication | Alajarin, Mateo; Bonillo, Baltasar; Ortin, Maria-Mar; Orenes, Raul-Angel; Vidal, Angel |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2011 |
| Journal volume | 9 |
| Journal issue | 19 |
| Pages of publication | 6741 - 6749 |
| a | 27.199 ± 0.003 Å |
| b | 6.8079 ± 0.0008 Å |
| c | 16.539 ± 0.002 Å |
| α | 90° |
| β | 107.39 ± 0.002° |
| γ | 90° |
| Cell volume | 2922.5 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0602 |
| Residual factor for significantly intense reflections | 0.054 |
| Weighted residual factors for significantly intense reflections | 0.1222 |
| Weighted residual factors for all reflections included in the refinement | 0.1259 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.143 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7151996.cif |
| 180305 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/19. |
7151996.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151996.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151996.cif |
| 28160 | 2011-10-13 | ../uploads/cif-deposit/cod/cif Adding structures of 7151996, 7151997 via cif-deposit CGI script. |
7151996.cif |
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Users of the data should acknowledge the original authors of the
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