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Information card for entry 4510532
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| Coordinates | 4510532.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Droperidol acetonitrile solvate |
|---|---|
| Chemical name | 1-[1-[4-(4-Fluorophenyl)-4-oxobutyl]-1,2,3,6-tetrahydro-4-pyridyl] -1,3-dihydro-2H-benzimidazol-2-one |
| Formula | C23 H23.5 F N3.5 O2 |
| Calculated formula | C23 H23.5 F N3.5 O2 |
| SMILES | O=C1Nc2ccccc2N1C1=CCN(CC1)CCCC(=O)c1ccc(cc1)F.CC#N |
| Title of publication | On the Formation of Droperidol Solvates: Characterization of Structure and Properties |
| Authors of publication | Be̅rziņš, Agris; Skarbulis, Edgards; Rekis, Toms; Actiņš, Andris |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 5 |
| Pages of publication | 2654 |
| a | 6.087 ± 0.0002 Å |
| b | 10.2177 ± 0.0003 Å |
| c | 16.2642 ± 0.0006 Å |
| α | 101.205 ± 0.0011° |
| β | 92.7447 ± 0.001° |
| γ | 96.7569 ± 0.0019° |
| Cell volume | 982.78 ± 0.06 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0915 |
| Residual factor for significantly intense reflections | 0.0526 |
| Weighted residual factors for significantly intense reflections | 0.11 |
| Weighted residual factors for all reflections included in the refinement | 0.1285 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179652 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/05. |
4510532.cif |
| 169888 | 2015-10-30 | cif/4 Fixing Z values and formulae |
4510532.cif |
| 115658 | 2014-06-05 | cif/ Updating files of 4510531, 4510532, 4510533, 4510534, 4510535, 4510536, 4510537 Original log message: Adding full bibliography for 4510531--4510537.cif. |
4510532.cif |
| 111734 | 2014-04-27 | cif/ Adding structures of 4510532 via cif-deposit CGI script. |
4510532.cif |
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