Information card for entry 1515984

Structure parameters

• Formula: C40 H46 N2 O8 S2
• Calculated formula: C40 H38 N2 O4 S2
• SMILES: S(=O)(=O)(n1c2ccccc2c(c1[C@@H]1C=C(CC[C@]1(C)/C=C/c1n(S(=O)(=O)c2ccccc2)c2c(c1C)cccc2)C)C)c1ccccc1.S(=O)(=O)(n1c2ccccc2c(c1[C@H]1C=C(CC[C@@]1(C)/C=C/c1n(S(=O)(=O)c2ccccc2)c2c(c1C)cccc2)C)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: 29.124 ± 0.005 Å
• b: 8.811 ± 0.005 Å
• c: 29.171 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7486 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1095
• Residual factor for significantly intense reflections: 0.0705
• Weighted residual factors for significantly intense reflections: 0.1802
• Weighted residual factors for all reflections included in the refinement: 0.2061
• Goodness-of-fit parameter for all reflections included in the refinement: 0.85
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No