Information card for entry 1515983

Structure parameters

• Formula: C36 H44 N4 O4
• Calculated formula: C36 H44 N4 O4
• SMILES: O(CC)C(=O)N1CC[C@]23[C@]1(Nc1ccccc21)[C@@H]1C=C(CC([C@H]1[C@@H]3c1[nH]c2c(c1CCNC(=O)OCC)cccc2)(C)C)C.O(CC)C(=O)N1CC[C@@]23[C@@]1(Nc1ccccc21)[C@H]1C=C(CC([C@@H]1[C@H]3c1[nH]c2c(c1CCNC(=O)OCC)cccc2)(C)C)C
• 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: 12.802 ± 0.005 Å
• b: 19.593 ± 0.005 Å
• c: 25.555 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 6410 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1482
• Residual factor for significantly intense reflections: 0.0999
• Weighted residual factors for significantly intense reflections: 0.2462
• Weighted residual factors for all reflections included in the refinement: 0.2831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No