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Information card for entry 2231418
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| Coordinates | 2231418.cif |
|---|---|
| Structure factors | 2231418.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | Opipramolium fumarate |
|---|---|
| Chemical name | 4-[3-(5<i>H</i>-Dibenz[<i>b</i>,<i>f</i>]azepin-5-yl)propyl]- 1-(2-hydroxyethyl)piperazin-1-ium (2<i>Z</i>)-3-carboxyprop-2-enoate |
| Formula | C27 H33 N3 O5 |
| Calculated formula | C27 H33 N3 O5 |
| SMILES | OCC[NH+]1CCN(CCCN2c3ccccc3C=Cc3ccccc23)CC1.OC(=O)/C=C/C(=O)[O-] |
| Title of publication | Opipramolium fumarate |
| Authors of publication | Siddegowda, M. S.; Jasinski, Jerry P.; Golen, James A.; Yathirajan, H. S.; Swamy, M. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2296 |
| a | 8.9116 ± 0.0003 Å |
| b | 6.7167 ± 0.0003 Å |
| c | 20.6377 ± 0.0008 Å |
| α | 90° |
| β | 98.685 ± 0.003° |
| γ | 90° |
| Cell volume | 1221.14 ± 0.08 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0422 |
| Residual factor for significantly intense reflections | 0.0378 |
| Weighted residual factors for significantly intense reflections | 0.0939 |
| Weighted residual factors for all reflections included in the refinement | 0.0965 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2231418.cif 2231418.hkl |
| 181236 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/14. |
2231418.cif 2231418.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2231418.cif 2231418.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231418.cif 2231418.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2231418.cif 2231418.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231418.cif 2231418.hkl |
| 27543 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231418 via cif-deposit CGI script. |
2231418.cif |
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Users of the data should acknowledge the original authors of the
structural data.