Information card for entry 7106870

Structure parameters

• Formula: C23 H27 N O7 S
• Calculated formula: C23 H27 N O7 S
• SMILES: S([C@H]1C(=O)N([C@H](c2c1c(OC)cc(OC)c2)CO)Cc1ccc(OC)cc1)CCC(=O)O
• Title of publication: Synthesis of the ABH rings of ecteinascidin 597 using a connective Pummerer-type cyclisation
• Authors of publication: Laura H. S. Smith; Trung Thanh Nguyen; Helen F. Sneddon; David J. Procter
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 10821
• a: 9.5352 ± 0.0017 Å
• b: 21.7 ± 0.004 Å
• c: 11.136 ± 0.002 Å
• α: 90°
• β: 103.828 ± 0.003°
• γ: 90°
• Cell volume: 2237.4 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No