Information card for entry 2104018

Structure parameters

• 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 ų
• 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