Information card for entry 1515980

Structure parameters

• Formula: C36 H44 N4 O4
• Calculated formula: C36 H44 N4 O4
• SMILES: c12c(cccc2)N[C@@]23[C@@]1([C@H]([C@@H]1C(C)(CC(=C[C@H]21)C)C)c1c(c2ccccc2[nH]1)CCNC(=O)OCC)CCN3C(=O)OCC.c12c(cccc2)N[C@]23[C@]1([C@@H]([C@H]1C(C)(CC(=C[C@@H]21)C)C)c1c(c2ccccc2[nH]1)CCNC(=O)OCC)CCN3C(=O)OCC
• 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: 25.739 ± 0.005 Å
• b: 9.667 ± 0.005 Å
• c: 12.857 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3199 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No