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Information card for entry 7217661
Preview
| Coordinates | 7217661.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Iressa |
|---|---|
| Chemical name | Gefitinib |
| Formula | C22 H24 Cl F N4 O3 |
| Calculated formula | C22 H24 Cl F N4 O3 |
| SMILES | Clc1cc(Nc2ncnc3cc(c(cc23)OCCCN2CCOCC2)OC)ccc1F |
| Title of publication | Capturing a novel metastable polymorph of the anticancer drug gefitinib |
| Authors of publication | Thorat, Shridhar H.; Patwadkar, Manjusha V.; Gonnade, Rajesh G.; Vaidhyanathan, R. |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 37 |
| Pages of publication | 8638 |
| a | 8.8091 ± 0.0004 Å |
| b | 9.6702 ± 0.0004 Å |
| c | 12.4941 ± 0.0005 Å |
| α | 93.7 ± 0.002° |
| β | 97.546 ± 0.002° |
| γ | 101.939 ± 0.002° |
| Cell volume | 1027.65 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0297 |
| Residual factor for significantly intense reflections | 0.0277 |
| Weighted residual factors for significantly intense reflections | 0.0718 |
| Weighted residual factors for all reflections included in the refinement | 0.0738 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7217661.cif |
| 180507 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/76. |
7217661.cif |
| 123432 | 2014-09-08 | cif/ Updating files of 7217661, 7217662 Original log message: Adding full bibliography for 7217661--7217662.cif. |
7217661.cif |
| 121795 | 2014-08-09 | cif/ Adding structures of 7217661, 7217662 via cif-deposit CGI script. |
7217661.cif |
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