Information card for entry 7150633

Structure parameters

• Formula: C27 H28 Cl3 N O6 S2
• Calculated formula: C27 H28 Cl3 N O6 S2
• SMILES: S(=O)(=O)([C@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2[C@@H]1S(=O)(=O)c1ccccc1)c1ccccc1.C(Cl)(Cl)Cl.S(=O)(=O)([C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2[C@H]1S(=O)(=O)c1ccccc1)c1ccccc1.C(Cl)(Cl)Cl
• Title of publication: Cascade condensation, cyclization, intermolecular dipolar cycloaddition by multi-component coupling and application to a synthesis of (±)-crispine A
• Authors of publication: Coldham, Iain; Jana, Samaresh; Watson, Luke; Martin, Nathaniel G.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 8
• Pages of publication: 1674 - 1679
• a: 9.0677 ± 0.0003 Å
• b: 12.2382 ± 0.0004 Å
• c: 13.3377 ± 0.0004 Å
• α: 88.777 ± 0.002°
• β: 73.519 ± 0.002°
• γ: 80.784 ± 0.002°
• Cell volume: 1400.53 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No