Information card for entry 2242401

Structure parameters

• Chemical name: (7<i>S</i>,9<i>S</i>)-7-{[(2<i>R</i>,4<i>S</i>,5<i>S</i>,6<i>S</i>)-4-Azaniumyl-5-hydroxy-6-methyloxan-2-yl]oxy}-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7<i>H</i>-tetracen-5,12-dione nitrate
• Formula: C27 H30 N2 O14
• Calculated formula: C27 H30 N2 O14
• SMILES: O(c1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@@H]5O[C@H]([C@@H](O)[C@@H]([NH3+])C5)C)c4c(O)c3C(=O)c12)C(=O)CO)C.O=N(=O)[O-]
• Title of publication: Crystal structure and conformational analysis of doxorubicin nitrate
• Authors of publication: Mathivathanan, Logesh; Yang, Guang; Leng, Fenfei; Raptis, Raphael G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 3
• Pages of publication: 400 - 405
• a: 8.3169 ± 0.0012 Å
• b: 34.28 ± 0.005 Å
• c: 10.101 ± 0.0014 Å
• α: 90°
• β: 114.293 ± 0.004°
• γ: 90°
• Cell volume: 2624.8 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298.31 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: 0.0951
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes