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Information card for entry 2237882
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| Coordinates | 2237882.cif |
|---|---|
| Structure factors | 2237882.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Rupatidine |
|---|---|
| Chemical name | 8-Chloro-11-{1-[(5-methylpyridin-3-yl)methyl]piperidin-4-ylidene}-6,11-dihydro-5<i>H</i>-benzo[5,6]cyclohepta[1,2-<i>b</i>]pyridine |
| Formula | C26 H26 Cl N3 |
| Calculated formula | C26 H26 Cl N3 |
| SMILES | Cc1cncc(c1)CN1CCC(=C2c3ccc(cc3CCc3c2nccc3)Cl)CC1 |
| Title of publication | Rupatadine |
| Authors of publication | Kaur, Manpreet; Jasinski, Jerry P.; Luopa, Zane A.; Kumar, Neeraj; Patel, Nilesh G.; Gudaparthi, Omprakash; Yathirajan, H. S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | o980 |
| a | 10.2655 ± 0.0003 Å |
| b | 11.3341 ± 0.0004 Å |
| c | 18.8111 ± 0.0006 Å |
| α | 90° |
| β | 90.874 ± 0.003° |
| γ | 90° |
| Cell volume | 2188.42 ± 0.12 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0498 |
| Residual factor for significantly intense reflections | 0.0412 |
| Weighted residual factors for significantly intense reflections | 0.114 |
| Weighted residual factors for all reflections included in the refinement | 0.1218 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2237882.cif 2237882.hkl |
| 181300 | 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 2/23/78. |
2237882.cif 2237882.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. |
2237882.cif 2237882.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237882.cif 2237882.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237882.cif 2237882.hkl |
| 86563 | 2013-07-11 | cif/ Adding structures of 2237882 via cif-deposit CGI script. |
2237882.cif |
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Users of the data should acknowledge the original authors of the
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