Information card for entry 4023451

Structure parameters

• Formula: C22 H30 O6 S
• Calculated formula: C22 H30 O6 S
• SMILES: c1cc(ccc1O[C@@H]1[C@H](C[C@]2([C@H](C1)CC[C@H]1CC(=O)C[C@H]21)C)OS(=O)(=O)C)OC
• Title of publication: Synthesis of Bis-18,18'-desmethyl Ritterazine N
• Authors of publication: Douglass F. Taber; Jean-Michel Joerger
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 4155 - 4159
• a: 10.913 ± 0.006 Å
• b: 5.673 ± 0.003 Å
• c: 17.155 ± 0.009 Å
• α: 90°
• β: 105.721 ± 0.006°
• γ: 90°
• Cell volume: 1022.4 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0361
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No