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Information card for entry 4510534
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| Coordinates | 4510534.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | droperidol monohydrate |
|---|---|
| Chemical name | 1-{1-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,5,6-tetrahydropyridin-4-yl] -1,3-dihydro-2H-benzimidazol}-2-one monohydrate |
| Formula | C22 H24 F N3 O3 |
| Calculated formula | C22 H24 F N3 O3 |
| SMILES | Fc1ccc(C(=O)CCCN2CC=C(N3C(=O)Nc4ccccc34)CC2)cc1.O |
| 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 | 6.3199 ± 0.0004 Å |
| b | 10.1525 ± 0.0007 Å |
| c | 15.7463 ± 0.0011 Å |
| α | 102.691 ± 0.002° |
| β | 91.775 ± 0.002° |
| γ | 100.403 ± 0.002° |
| Cell volume | 966.81 ± 0.11 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 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 | 0.0852 |
| Residual factor for significantly intense reflections | 0.06 |
| Weighted residual factors for significantly intense reflections | 0.1539 |
| Weighted residual factors for all reflections included in the refinement | 0.1721 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 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. |
4510534.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. |
4510534.cif |
| 111736 | 2014-04-27 | cif/ Adding structures of 4510534 via cif-deposit CGI script. |
4510534.cif |
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Users of the data should acknowledge the original authors of the
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