Information card for entry 7207515

Structure parameters

• Common name: doxycycline monohydrate
• Chemical name: 6-Deoxy-5-oxytetracycline monohydrate
• Formula: C22 H26 N2 O9
• Calculated formula: C22 H26 N2 O9
• SMILES: c1ccc2c(C(=O)C3=C([C@]4([C@@H]([C@H]([C@@H]3[C@H]2C)O)[C@@H](C(=O)C(=C4[O-])C(=O)N)[NH+](C)C)O)O)c1O.O
• Title of publication: Solid state chemistry of the antibiotic doxycycline: structure of the neutral monohydrate and insights into its poor water solubility
• Authors of publication: Legendre, Alexandre O.; Silva, Laila R. R.; Silva, Douglas M.; Rosa, Iara M. L.; Azarias, Lilian C.; de Abreu, Polyana J.; de Araújo, Magali B.; Neves, Person P.; Torres, Claudia; Martins, Felipe T.; Doriguetto, Antonio C.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 7
• Pages of publication: 2532
• a: 5.9241 ± 0.0001 Å
• b: 9.4808 ± 0.0002 Å
• c: 18.5568 ± 0.0004 Å
• α: 90°
• β: 91.192 ± 0.002°
• γ: 90°
• Cell volume: 1042.02 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No