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Information card for entry 1513411
Preview
| Coordinates | 1513411.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H18 N4 O2 |
|---|---|
| Calculated formula | C24 H18 N4 O2 |
| SMILES | o1c(C2c3n(ccc3)c3ccccc3n3nnc(c23)c2ccc(OC)cc2)ccc1 |
| Title of publication | Tandem C-2 Functionalization-Intramolecular Azide-Alkyne 1,3-Dipolar Cycloaddition Reaction: A Convenient Route to Highly Diversified 9H-Benzo[b]pyrrolo[1,2-g][1,2,3]triazolo[1,5-d][1,4]diazepines. |
| Authors of publication | Hussain, Mohd Kamil; Ansari, Mohd Imran; Kant, Ruchir; Hajela, Kanchan |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 2 |
| Pages of publication | 560 - 563 |
| a | 8.592 ± 0.003 Å |
| b | 12.624 ± 0.005 Å |
| c | 17.8 ± 0.007 Å |
| α | 90° |
| β | 90.542 ± 0.007° |
| γ | 90° |
| Cell volume | 1930.6 ± 1.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.089 |
| Residual factor for significantly intense reflections | 0.0592 |
| Weighted residual factors for significantly intense reflections | 0.1626 |
| Weighted residual factors for all reflections included in the refinement | 0.1897 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1513411.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1513411.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
1513411.cif |
| 104515 | 2014-03-11 | cif/ Adding structures of 1513411 via cif-deposit CGI script. |
1513411.cif |
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Users of the data should acknowledge the original authors of the
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