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Information card for entry 4115393
Preview
| Coordinates | 4115393.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | α-indomethacin |
|---|---|
| Chemical name | 1-(4-chlorobenxoyl)-5-methoxy-2-methyl-1H-indole-3-acetic acid |
| Formula | C19 H16 Cl N O4 |
| Calculated formula | C19 H16 Cl N O4 |
| Title of publication | Reactivity Differences of Indomethacin Solid Forms with Ammonia Gas |
| Authors of publication | Xiaoming Chen; Kenneth R. Morris; Ulrich J. Griesser; Stephen R. Byrn; Joseph G. Stowell |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2002 |
| Journal volume | 124 |
| Journal issue | 50 |
| Pages of publication | 15012 - 15019 |
| a | 5.4616 ± 0.0016 Å |
| b | 25.31 ± 0.009 Å |
| c | 18.152 ± 0.007 Å |
| α | 90° |
| β | 94.38 ± 0.03° |
| γ | 90° |
| Cell volume | 2501.9 ± 1.5 Å3 |
| Cell temperature | 203 K |
| Ambient diffraction temperature | 203 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for significantly intense reflections | 0.054 |
| Weighted residual factors for all reflections included in the refinement | 0.198 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.111 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | Mo-Κα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4115393.cif |
| 296798 | 2024-12-09 | Corrected several values of the '_geom_bond_atom_site_label_1' and '_geom_angle_atom_site_label_1' data items after consulting the original publication. |
4115393.cif |
| 296797 | 2024-12-09 | Converted '_cod_depositor_comments' data item to the COD_CHANGELOG_ENTRY loop. |
4115393.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4115393.cif |
| 76034 | 2013-03-14 | Fixed an incorrect '_atom_site_label' value by changing it from '0' to 'O' after consulting the supporting information of the original publication. Added the '_journal_issue' and '_journal_paper_doi' data items. |
4115393.cif |
| 68860 | 2012-11-21 | cif/ Adding structures of 4115393 via cif-deposit CGI script. |
4115393.cif |
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Users of the data should acknowledge the original authors of the
structural data.