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Information card for entry 2105490
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| Coordinates | 2105490.cif |
|---|---|
| Structure factors | 2105490.hkl |
| Original IUCr paper | HTML |
| Formula | C22 H24 Cl N5 O2 |
|---|---|
| Calculated formula | C22 H24 Cl N5 O2 |
| SMILES | C1(=O)Nc2cc(ccc2N1C1CCN(CC1)CCCn1c(=O)[nH]c2ccccc12)Cl |
| Title of publication | Structure and properties of domperidone and its succinate salt |
| Authors of publication | Bruni, Giovanna; Maietta, Mariarosa; Scotti, Federico; Maggi, Lauretta; Bini, Marcella; Ferrari, Stefania; Capsoni, Doretta; Boiocchi, Massimo; Berbenni, Vittorio; Milanese, Chiara; Girella, Alessandro; Marini, Amedeo |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 4 |
| Pages of publication | 362 - 370 |
| a | 20.214 ± 0.002 Å |
| b | 6.8155 ± 0.0009 Å |
| c | 15.863 ± 0.0019 Å |
| α | 90° |
| β | 109.604 ± 0.009° |
| γ | 90° |
| Cell volume | 2058.7 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0955 |
| Residual factor for significantly intense reflections | 0.0479 |
| Weighted residual factors for significantly intense reflections | 0.098 |
| Weighted residual factors for all reflections included in the refinement | 0.1167 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180913 (current) | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/54. |
2105490.cif 2105490.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105490.cif 2105490.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2105490.cif 2105490.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2105490.cif 2105490.hkl |
| 88323 | 2013-09-04 | cif/ Adding structures of 2105490, 2105491 via cif-deposit CGI script. |
2105490.cif |
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Users of the data should acknowledge the original authors of the
structural data.