Information card for entry 2013254

Structure parameters

• Formula: C45 H59 N3 O13 S
• Calculated formula: C45 H59 N3 O13 S
• SMILES: [C@@H]12N3[C@@H]([C@H](SC[C@]4(NCCc5cc(c(cc45)OC)O)C(=O)OC2)c2c(c(c4c(c12)OCO4)C)OC(=O)C)[C@@H]1N([C@@H](Cc2cc(c(c(c12)O)OC)C)[C@@H]3O)C.OC(C)C.OC(C)C
• Title of publication: The potent anticancer compound ecteinascidin-743 (ET-743) as its 2-propanol disolvate
• Authors of publication: Sainz-Diaz, C. Ignacio; Manzanares, Ignacio; Francesch, Andres; Garcia-Ruiz, Juanma
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 4
• Pages of publication: o197 - o198
• a: 13.0161 ± 0.0013 Å
• b: 13.229 ± 0.0014 Å
• c: 26.496 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4562.3 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No