Information card for entry 1515982

Structure parameters

• Formula: C44 H45 N3 O6 S2
• Calculated formula: C44 H45 N3 O6 S2
• SMILES: S(=O)(=O)(n1c(c(CCO)c2c1cccc2)[C@H]1[C@H]2[C@@H]([C@@]34OCC[C@]14c1ccccc1N3S(=O)(=O)c1ccccc1)C=C(CC2(C)C)C)c1ccccc1.N#CC.S(=O)(=O)(n1c(c(CCO)c2c1cccc2)[C@@H]1[C@@H]2[C@H]([C@]34OCC[C@@]14c1ccccc1N3S(=O)(=O)c1ccccc1)C=C(CC2(C)C)C)c1ccccc1.N#CC
• 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: 13.658 ± 0.005 Å
• b: 11.024 ± 0.005 Å
• c: 26.112 ± 0.005 Å
• α: 90°
• β: 100.241 ± 0.005°
• γ: 90°
• Cell volume: 3869 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0672
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No