Information card for entry 1515987

Structure parameters

• Formula: C44 H49 N2 O7 S2
• Calculated formula: C44 H48 N2 O7 S2
• SMILES: S(=O)(=O)(N1[C@@]2(O)[C@](c3c1cccc3)(C)[C@H]([C@H]1[C@@H]2C=C(CC1(C)C)C)c1n(S(=O)(=O)c2ccccc2)c2c(c1C)cccc2)c1ccccc1.O(C(=O)C)CC.S(=O)(=O)(N1[C@]2(O)[C@@](c3c1cccc3)(C)[C@@H]([C@@H]1[C@H]2C=C(CC1(C)C)C)c1n(S(=O)(=O)c2ccccc2)c2c(c1C)cccc2)c1ccccc1.O(C(=O)C)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: 10.515 ± 0.005 Å
• b: 13.39 ± 0.005 Å
• c: 15.724 ± 0.005 Å
• α: 84.427 ± 0.005°
• β: 72.768 ± 0.005°
• γ: 67.283 ± 0.005°
• Cell volume: 1950.1 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 566 ± 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: 0.1038
• Residual factor for significantly intense reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.191
• Weighted residual factors for all reflections included in the refinement: 0.241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No