Information card for entry 1515986

Structure parameters

• Formula: C48 H52 N4 O8 S2
• Calculated formula: C48 H52 N4 O8 S2
• SMILES: S(=O)(=O)(n1c([C@@H]2[C@@]34CCN(C(=O)OCC)[C@@]3(N(S(=O)(=O)c3ccccc3)c3c4cccc3)[C@@H]3[C@H]2C(CC(=C3)C)(C)C)c(c2c1cccc2)CCNC(=O)OCC)c1ccccc1.S(=O)(=O)(n1c([C@H]2[C@]34CCN(C(=O)OCC)[C@]3(N(S(=O)(=O)c3ccccc3)c3c4cccc3)[C@H]3[C@@H]2C(CC(=C3)C)(C)C)c(c2c1cccc2)CCNC(=O)OCC)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: 9.393 ± 0.005 Å
• b: 29.532 ± 0.005 Å
• c: 15.825 ± 0.005 Å
• α: 90°
• β: 99.223 ± 0.005°
• γ: 90°
• Cell volume: 4333 ± 3 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: 0.0752
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No