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Information card for entry 2104018
Preview
| Coordinates | 2104018.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | doxazosin mesylate dihydrate |
|---|---|
| Chemical name | 4-Amino-2-[4-[(2,3-dihydro-1,4-benzodioxin-2-yl)carbonyl]piperazin-1-yl]- 6,7-dimethoxyquinazoline methanesulfonate dihydrate |
| Formula | C24 H33 N5 O10 S |
| Calculated formula | C24 H33 N5 O10 S |
| SMILES | [nH+]1c(nc(c2cc(c(cc12)OC)OC)N)N1CCN(CC1)C(=O)C1Oc2ccccc2OC1.S(=O)(=O)([O-])C.O.O |
| Title of publication | Protonation site and hydrogen bonding in anhydrous and hydrated crystalline forms of doxazosin mesylate from powder data |
| Authors of publication | Chernyshev, Vladimir V.; Machon, Denis; Fitch, Andrew N.; Zaitsev, Sergei A.; Yatsenko, Alexandr V.; Shmakov, Alexandr N.; Weber, Hans-Peter |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2003 |
| Journal volume | 59 |
| Journal issue | 6 |
| Pages of publication | 787 - 793 |
| a | 8.2956 ± 0.0006 Å |
| b | 32.1542 ± 0.0015 Å |
| c | 10.6473 ± 0.0008 Å |
| α | 90° |
| β | 107.372 ± 0.007° |
| γ | 90° |
| Cell volume | 2710.5 ± 0.3 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Goodness-of-fit parameter for all reflections | 2.63 |
| Diffraction radiation wavelength | 0.69999 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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