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Information card for entry 4505371
Preview
| Coordinates | 4505371.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C18 H18 F3 N3 O3 |
|---|---|
| Calculated formula | C18 H18 F3 N3 O3 |
| SMILES | C(c1nc(c2cc(c(c(c2)C)OCCCc2cc(C)no2)C)no1)(F)(F)F |
| Title of publication | Pleconaril Polymorphs: Crystal Structures of Form I and Form III, Evidence of the Enantiotropy, and Assessment of the Structural Purity |
| Authors of publication | Coste, Servane; Schneider, Jean-Marie; Petit, Marie-Noëlle; Coquerel, Gérard |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2004 |
| Journal volume | 4 |
| Journal issue | 6 |
| Pages of publication | 1237 |
| a | 4.6696 ± 0.0004 Å |
| b | 11.9275 ± 0.001 Å |
| c | 15.883 ± 0.0014 Å |
| α | 88.521 ± 0.001° |
| β | 87.475 ± 0.001° |
| γ | 80.675 ± 0.001° |
| Cell volume | 871.94 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0419 |
| Residual factor for significantly intense reflections | 0.0379 |
| Weighted residual factors for significantly intense reflections | 0.1037 |
| Weighted residual factors for all reflections included in the refinement | 0.1069 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 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. |
4505371.cif |
| 179588 | 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 4/50/53. |
4505371.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4505371.cif |
| 51405 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4505371, 4505372, 4505373, 4505374 via cif-deposit CGI script. |
4505371.cif |
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Users of the data should acknowledge the original authors of the
structural data.