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Information card for entry 7151917
Preview
| Coordinates | 7151917.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C11 H10 Cl N3 O2 |
|---|---|
| Calculated formula | C11 H10 Cl N3 O2 |
| SMILES | Clc1ccc(cc1)n1c(C)c(nn1)C(=O)OC |
| Title of publication | A combined experimental and theoretical study of the thermal cycloaddition of aryl azides with activated alkenes. |
| Authors of publication | Zeghada, Sarah; Bentabed-Ababsa, Ghenia; Derdour, Aïcha; Abdelmounim, Safer; Domingo, Luis R.; Sáez, José A; Roisnel, Thierry; Nassar, Ekhlass; Mongin, Florence |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2011 |
| Journal volume | 9 |
| Journal issue | 11 |
| Pages of publication | 4295 - 4305 |
| a | 3.8164 ± 0.0001 Å |
| b | 12.722 ± 0.0003 Å |
| c | 46.6476 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2264.85 ± 0.1 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P b c 21 |
| Hall space group symbol | P 2c -2b |
| Residual factor for all reflections | 0.0454 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.0874 |
| Weighted residual factors for all reflections included in the refinement | 0.0898 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation probe | x-ray |
| 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. |
7151917.cif |
| 202017 | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7151917.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. |
7151917.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151917.cif |
| 57125 | 2012-05-16 | smi/7 Adding SMILES of purely organic compounds in subdir 7 |
7151917.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151917.cif |
| 23734 | 2011-08-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7151915, 7151916, 7151917, 7151918 via cif-deposit CGI script. |
7151917.cif |
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Users of the data should acknowledge the original authors of the
structural data.