Information card for entry 7113808

Structure parameters

• Common name: Paol02
• Formula: C18 H23 N O7
• Calculated formula: C18 H23 N O7
• SMILES: N1[C@H]2[C@@H](c3c(c(c4c(c3[C@H]1C(=O)OCC)OCO4)C)O)OC(OC2)(C)C
• Title of publication: Synthetic studies on ecteinascidin 743: rapid access to the fully functionalized tetrahydroisoquinoline with a bridged 10-membered sulfur containing macrocycleElectronic supplementary information (ESI) available: spectroscopic data for all new compounds and X-ray data for compound 14. See http://www.rsc.org/suppdata/cc/b3/b309824a/
• Authors of publication: De Paolis, Micha�l; Chiaroni, Ang�le; Zhu, Jieping
• Journal of publication: Chemical Communications
• Year of publication: 2003
• Journal issue: 23
• Pages of publication: 2896
• a: 5.513 ± 0.006 Å
• b: 12.528 ± 0.014 Å
• c: 26.192 ± 0.023 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1809 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for all reflections: 0.1441
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections: 1.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No