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Information card for entry 2017991
Preview
| Coordinates | 2017991.cif |
|---|---|
| Structure factors | 2017991.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | benzyl 4-(3-chloro-2-fluorophenyl)-2-methyl-5-oxo-4,5,6,7-tetrahydro- 1<i>H</i>-cyclopenta[<i>b</i>]pyridine-3-carboxylate |
|---|---|
| Formula | C23 H19 Cl F N O3 |
| Calculated formula | C23 H19 Cl F N O3 |
| SMILES | Clc1c(F)c(C2C(=C(NC3=C2C(=O)CC3)C)C(=O)OCc2ccccc2)ccc1 |
| Title of publication | Two 1,4-dihydropyridine derivatives with potential calcium-channel antagonist activity |
| Authors of publication | Linden, Anthony; Şafak, Cihat; Şimşek, Rahime; Gündüz, Miyase G. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | o80 - o84 |
| a | 10.7944 ± 0.0002 Å |
| b | 13.5205 ± 0.0003 Å |
| c | 14.0573 ± 0.0003 Å |
| α | 90° |
| β | 104.238 ± 0.0013° |
| γ | 90° |
| Cell volume | 1988.58 ± 0.07 Å3 |
| Cell temperature | 160 ± 1 K |
| Ambient diffraction temperature | 160 ± 1 K |
| Number of distinct elements | 6 |
| 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 | 0.0781 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.1139 |
| Weighted residual factors for all reflections included in the refinement | 0.1299 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2017991.cif 2017991.hkl |
| 180848 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/79. |
2017991.cif 2017991.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2017991.cif 2017991.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017991.cif 2017991.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2017991.cif 2017991.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017991.cif 2017991.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2017991.cif 2017991.hkl |
| 12326 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 2017991, 2017992 via cif-deposit CGI script. |
2017991.cif |
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Users of the data should acknowledge the original authors of the
structural data.