Information card for entry 2023033

Structure parameters

• Common name: omadacycline dihydrate
• Chemical name: (4<i>S</i>,4a<i>S</i>,5a<i>R</i>,12a<i>R</i>)-4,7-Bis(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4<i>H</i>-tetracene-2-carboxamide dihydrate
• Formula: C29 H40 N4 O8.961
• Calculated formula: C29 H40 N4 O8.96367
• Title of publication: Omadacycline dihydrate, C₂₉H₄₀N₄O₇·2H₂O, from X-ray powder diffraction data.
• Authors of publication: Kaduk, James A.; Boaz, Nicholas C.; Gates-Rector, Stacy; Gindhart, Amy M.; Blanton, Thomas N.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: Pt 3
• Pages of publication: 292 - 295
• a: 24.3443 ± 0.00007 Å
• b: 24.3443 Å
• c: 14.55212 ± 0.00004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7468.81 ± 0.03 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Weighted residual factors for significantly intense reflections: 0.06233
• Goodness-of-fit parameter for all reflections: 1.47
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.45813 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No