Information card for entry 1515981

Structure parameters

• Formula: C44 H42 N2 O8 S2
• Calculated formula: C44 H42 N2 O8 S2
• SMILES: S(=O)(=O)(n1c(c(CC(=O)OC)c2ccccc12)[C@H]1C=C(C[C@H]([C@@H]1C(=C)C)c1n(S(=O)(=O)c2ccccc2)c2c(c1CC(=O)OC)cccc2)C)c1ccccc1.S(=O)(=O)(n1c(c(CC(=O)OC)c2ccccc12)[C@@H]1C=C(C[C@@H]([C@H]1C(=C)C)c1n(S(=O)(=O)c2ccccc2)c2c(c1CC(=O)OC)cccc2)C)c1ccccc1
• Title of publication: Remarkable switch of regioselectivity in diels-alder reaction: divergent total synthesis of borreverine, caulindoles, and flinderoles.
• Authors of publication: Dethe, Dattatraya H.; Erande, Rohan D.; Dherange, Balu D.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 10
• Pages of publication: 2764 - 2767
• a: 12.114 ± 0.005 Å
• b: 12.234 ± 0.005 Å
• c: 14.573 ± 0.005 Å
• α: 107.079 ± 0.005°
• β: 98.454 ± 0.005°
• γ: 105.459 ± 0.005°
• Cell volume: 1929.4 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0973
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.142
• Weighted residual factors for all reflections included in the refinement: 0.1728
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No