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Information card for entry 1503713
Preview
| Coordinates | 1503713.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H19 Br N2 O2 |
|---|---|
| Calculated formula | C24 H19 Br N2 O2 |
| SMILES | Brc1cc(C(=O)c2c([nH]c(c2c2ccncc2)Cc2ccccc2)C)c(O)cc1 |
| Title of publication | Regioselective synthesis of tetrasubstituted pyrroles by 1,3-dipolar cycloaddition and spontaneous decarboxylation. |
| Authors of publication | Kim, Yongju; Kim, Jonghoon; Park, Seung Bum |
| Journal of publication | Organic letters |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 1 |
| Pages of publication | 17 - 20 |
| a | 19.979 ± 0.005 Å |
| b | 9.253 ± 0.002 Å |
| c | 24.348 ± 0.008 Å |
| α | 90° |
| β | 111.914 ± 0.005° |
| γ | 90° |
| Cell volume | 4176 ± 2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | I 1 a 1 |
| Hall space group symbol | I -2ya |
| Residual factor for all reflections | 0.1664 |
| Residual factor for significantly intense reflections | 0.0643 |
| Weighted residual factors for significantly intense reflections | 0.1482 |
| Weighted residual factors for all reflections included in the refinement | 0.1643 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.669 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1503713.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. |
1503713.cif |
| 93920 | 2014-01-20 | cif/1/50/37/ (saulius@koala.ibt.lt) Changing _exptl_crystal_density_meas and _exptl_crystal_density_method values from 'not measured' to '.': -_exptl_crystal_density_meas 'not measured' -_exptl_crystal_density_method 'not measured' +_exptl_crystal_density_meas . # 'not measured' +_exptl_crystal_density_method . # 'not measured' |
1503713.cif |
| 93919 | 2014-01-20 | cif/1/50/37/ (saulius@koala.ibt.lt) Fixing floating point number for _atom_site_aniso_U_23 in entry 1503713. |
1503713.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503713.cif |
| 39012 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1503713 via cif-deposit CGI script. |
1503713.cif |
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Users of the data should acknowledge the original authors of the
structural data.