Information card for entry 1506359

Structure parameters

• Common name: Doxoform
• Formula: C57 H58 N2 O22
• Calculated formula: C57 H58 N2 O22
• SMILES: O1CN(CN2CO[C@H]3[C@@H]2C[C@@H](O[C@H]3C)O[C@H]2C[C@](O)(C(=O)CO)Cc3c2c(O)c2c(c3O)C(=O)c3c(C2=O)c(OC)ccc3)[C@@H]2[C@H]1[C@@H](O[C@@H](O[C@H]1C[C@](O)(C(=O)CO)Cc3c1c(O)c1c(c3O)C(=O)c3c(C1=O)c(OC)ccc3)C2)C
• Title of publication: Doxazolidine, a proposed active metabolite of doxorubicin that cross-links DNA.
• Authors of publication: Post, Glen C.; Barthel, Benjamin L.; Burkhart, David J.; Hagadorn, John R.; Koch, Tad H.
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2005
• Journal volume: 48
• Journal issue: 24
• Pages of publication: 7648 - 7657
• a: 15.6681 ± 0.0003 Å
• b: 15.6681 ± 0.0003 Å
• c: 17.4559 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3711.12 ± 0.18 ų
• Cell temperature: 154 ± 2 K
• Ambient diffraction temperature: 154 ± 2 K
• Number of distinct elements: 4
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.1732
• Residual factor for significantly intense reflections: 0.1071
• Weighted residual factors for significantly intense reflections: 0.2781
• Weighted residual factors for all reflections included in the refinement: 0.3144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No