Information card for entry 4511685

Structure parameters

• Common name: doxycycline nitrate salt hemihydrate
• 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-, nitrate, hemihydrate, (4S,4aR,5S,5aR,6R,12aS)- (9CI)
• Formula: C44 H52 N6 O23
• Calculated formula: C44 H52 N6 O23
• 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: 8.0679 ± 0.0002 Å
• b: 8.9156 ± 0.0003 Å
• c: 16.6791 ± 0.0005 Å
• α: 77.872 ± 0.002°
• β: 87.581 ± 0.002°
• γ: 74.133 ± 0.003°
• Cell volume: 1128.11 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No