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Information card for entry 4502991
Preview
| Coordinates | 4502991.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | furosemide nicotinamide 1:1 cocrystal form III |
|---|---|
| Chemical name | 4-chloro-2-[(2-furanylmethyl)amino]-5-sulfamoylbenzoic acid pyridine-3-carboxamide |
| Formula | C18 H17 Cl N4 O6 S |
| Calculated formula | C18 H17 Cl N4 O6 S |
| SMILES | c1(c(cc(c(c1)Cl)S(=O)(=O)N)C(=O)O)NCc1occc1.c1(cnccc1)C(=O)N |
| Title of publication | Polymorphs and a Hydrate of Furosemide‒Nicotinamide 1:1 Cocrystal |
| Authors of publication | Ueto, Takamitsu; Takata, Noriyuki; Muroyama, Norihiro; Nedu, Akimitsu; Sasaki, Akito; Tanida, Satoshi; Terada, Katsuhide |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 1 |
| Pages of publication | 485 |
| a | 5.22828 ± 0.00004 Å |
| b | 18.71272 ± 0.00017 Å |
| c | 20.12138 ± 0.00018 Å |
| α | 90° |
| β | 94.8246 ± 0.0005° |
| γ | 90° |
| Cell volume | 1961.61 ± 0.03 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Goodness-of-fit parameter for all reflections | 1.4711 |
| Method of determination | powder diffraction |
| Diffraction radiation wavelength | 1.54059 Å |
| Diffraction radiation type | CuKα~1~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4502991.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4502991.cif |
| 171653 | 2015-12-20 | cod/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries in ranges 1, 2, 4. |
4502991.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4502991.cif |
| 37814 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 4502989, 4502990, 4502991, 4502992, 4502993 via cif-deposit CGI script. |
4502991.cif |
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