Information card for entry 1515985

Structure parameters

• Formula: C43 H40 N2 O8 S2
• Calculated formula: C43 H40 N2 O8 S2
• SMILES: S(=O)(=O)(N1[C@@]23OC(=O)C[C@]3([C@H](c3n(S(=O)(=O)c4ccccc4)c4c(c3CC(=O)OC)cccc4)[C@H]3C(C)(C)CC(=C[C@@H]23)C)c2ccccc12)c1ccccc1.S(=O)(=O)(N1[C@]23OC(=O)C[C@@]3([C@@H](c3n(S(=O)(=O)c4ccccc4)c4c(c3CC(=O)OC)cccc4)[C@@H]3C(C)(C)CC(=C[C@H]23)C)c2ccccc12)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: 13.109 ± 0.005 Å
• b: 14.562 ± 0.005 Å
• c: 19.787 ± 0.005 Å
• α: 90°
• β: 98.818 ± 0.005°
• γ: 90°
• Cell volume: 3733 ± 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: 0.0547
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No