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Information card for entry 2018729
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| Coordinates | 2018729.cif |
|---|---|
| Structure factors | 2018729.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Common name | (furosemide).(pentoxifylline) |
|---|---|
| Chemical name | 4-Chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid–3,7-dimethyl-1-(5-oxohexyl)-3,7-dihydro-1<i>H</i>-purine-2,6-dione (1/1) |
| Formula | C25 H29 Cl N6 O8 S |
| Calculated formula | C25 H29 Cl N6 O8 S |
| SMILES | S(=O)(=O)(N)c1cc(c(cc1Cl)NCc1occc1)C(=O)O.CC(=O)CCCCN1C(=O)N(c2c(C1=O)n(cn2)C)C |
| Title of publication | Multicomponent pharmaceutical cocrystals: furosemide and pentoxifylline |
| Authors of publication | Stepanovs, Dmitrijs; Mishnev, Anatoly |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | o488 - o491 |
| a | 8.0948 ± 0.0002 Å |
| b | 9.3747 ± 0.0002 Å |
| c | 36.291 ± 0.001 Å |
| α | 90° |
| β | 93.128 ± 0.001° |
| γ | 90° |
| Cell volume | 2749.89 ± 0.12 Å3 |
| Cell temperature | 190 K |
| Ambient diffraction temperature | 190 K |
| Number of distinct elements | 6 |
| 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 | 0.1609 |
| Residual factor for significantly intense reflections | 0.0699 |
| Weighted residual factors for significantly intense reflections | 0.1336 |
| Weighted residual factors for all reflections included in the refinement | 0.1614 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2018729.cif 2018729.hkl |
| 201957 | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018729.cif 2018729.hkl |
| 180856 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/87. |
2018729.cif 2018729.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018729.cif 2018729.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018729.cif 2018729.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. | 2018729.cif 2018729.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2018729.cif 2018729.hkl |
| 71365 | 2013-01-18 | cif/ Adding structures of 2018729, 2018730, 2018731 via cif-deposit CGI script. |
2018729.cif |
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Users of the data should acknowledge the original authors of the
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