Information card for entry 1507292

Structure parameters

• Formula: C21 H19 Cl2 N O5
• Calculated formula: C21 H19 Cl2 N O5
• SMILES: Clc1c2N(C(=O)[C@@]3(c2cc(Cl)c1)CCOC(=O)[C@H]3c1c(OC)cccc1)COC.Clc1c2N(C(=O)[C@]3(c2cc(Cl)c1)CCOC(=O)[C@@H]3c1c(OC)cccc1)COC
• Title of publication: An approach to the total synthesis of the marine ascidian metabolite perophoramidine via a halogen-selective tandem Heck/carbonylation strategy.
• Authors of publication: Artman, 3rd, Gerald D; Weinreb, Steven M.
• Journal of publication: Organic letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 9
• Pages of publication: 1523 - 1526
• a: 8.1512 ± 0.0009 Å
• b: 24.47 ± 0.003 Å
• c: 10.626 ± 0.0012 Å
• α: 90°
• β: 111.793 ± 0.002°
• γ: 90°
• Cell volume: 1968 ± 0.4 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No