Information card for entry 4511687

Structure parameters

• Common name: doxycycline acetic acid dihydrate
• Chemical name: 2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a- octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, acetic acid, dihydrate, (4S,4aR,5S,5aR,6R,12aS)- (9CI)
• Formula: C24 H32 N2 O12
• Calculated formula: C24 H32 N2 O12
• SMILES: c1(cccc2c1C(=O)C1=C([C@]3([C@@H]([C@H]([C@@H]1[C@H]2C)O)[C@@H](C(=O)C(C3=O)=C([O-])N)[NH+](C)C)O)O)O.C(=O)(C)O.O.O
• Title of publication: Protonation Pattern, Tautomerism, Conformerism, and Physicochemical Analysis in New Crystal Forms of the Antibiotic Doxycycline
• Authors of publication: Santos, Olímpia M. M.; Silva, Douglas M.; Martins, Felipe T.; Legendre, Alexandre O.; Azarias, Lilian C.; Rosa, Iara M. L.; Neves, Person P.; de Araujo, Magali B.; Doriguetto, Antonio C.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 8
• Pages of publication: 3711
• a: 6.4753 ± 0.0002 Å
• b: 9.097 ± 0.0004 Å
• c: 42.8077 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2521.62 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No