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Information card for entry 2237262
Preview
| Coordinates | 2237262.cif |
|---|---|
| Structure factors | 2237262.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 4-Diphenylmethyl-1-[(<i>E</i>)-3-phenylprop-2-en-1-yl]piperazin-1-ium (2<i>Z</i>)-3-carboxyprop-2-enoate |
|---|---|
| Formula | C30 H32 N2 O4 |
| Calculated formula | C30 H32 N2 O4 |
| SMILES | OC(=O)/C=C/C(=O)[O-].N1(C(c2ccccc2)c2ccccc2)CC[NH+](CC1)C/C=C/c1ccccc1 |
| Title of publication | Cinnarizinium fumarate |
| Authors of publication | Kavitha, C. N.; Yildirim, Sema Ōztūrk; Jasinski, Jerry P.; Yathirajan, H. S.; Butcher, Ray J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 1 |
| Pages of publication | o142 - o143 |
| a | 21.9467 ± 0.0004 Å |
| b | 10.43729 ± 0.00018 Å |
| c | 11.20623 ± 0.00019 Å |
| α | 90° |
| β | 90.0458 ± 0.0015° |
| γ | 90° |
| Cell volume | 2566.94 ± 0.08 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0527 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for significantly intense reflections | 0.1119 |
| Weighted residual factors for all reflections included in the refinement | 0.1211 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 1.54184 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. |
2237262.cif 2237262.hkl |
| 201979 | 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. |
2237262.cif 2237262.hkl |
| 181294 | 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 2/23/72. |
2237262.cif 2237262.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. |
2237262.cif 2237262.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2237262.cif 2237262.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. | 2237262.cif 2237262.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237262.cif 2237262.hkl |
| 73494 | 2013-02-20 | cif/ Adding structures of 2237262 via cif-deposit CGI script. |
2237262.cif |
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Users of the data should acknowledge the original authors of the
structural data.