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Information card for entry 4507811
Preview
| Coordinates | 4507811.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 6-[(5-Chloro-2-{[(4-chloro-2-fluorophenyl)methyl]oxy}phenyl)methyl]- 2-pyridinecarboxylic acid, N-methyl-2-pyrrolidone solvate (1:1) |
|---|---|
| Formula | C25 H23 Cl2 F N2 O4 |
| Calculated formula | C25 H23 Cl2 F N2 O4 |
| SMILES | Clc1ccc(OCc2c(F)cc(Cl)cc2)c(Cc2nc(ccc2)C(=O)O)c1.O=C1N(CCC1)C |
| Title of publication | Evaluating a Crystal Energy Landscape in the Context of Industrial Polymorph Screening |
| Authors of publication | Ismail, Salima Z.; Anderton, Clare L.; Copley, Royston C. B.; Price, Louise S.; Price, Sarah L. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 6 |
| Pages of publication | 2396 |
| a | 7.6611 ± 0.0002 Å |
| b | 10.3298 ± 0.0003 Å |
| c | 15.5587 ± 0.0004 Å |
| α | 82.629 ± 0.002° |
| β | 86.174 ± 0.002° |
| γ | 71.791 ± 0.002° |
| Cell volume | 1159.49 ± 0.06 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0302 |
| Residual factor for significantly intense reflections | 0.0302 |
| Weighted residual factors for significantly intense reflections | 0.0789 |
| Weighted residual factors for all reflections included in the refinement | 0.0789 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4507811.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4507811.cif |
| 179614 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/78. |
4507811.cif |
| 87090 | 2013-07-14 | cif/ Adding structures of 4507810, 4507811, 4507812 via cif-deposit CGI script. |
4507811.cif |
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