Information card for entry 1506691

Structure parameters

• Formula: C35 H48 Br N O4
• Calculated formula: C35 H48 Br N O4
• SMILES: Brc1ccc(C(=O)N2CCC[C@@]34[C@@H](C=C([C@@H](O)CC[C@H]5O[C@H]([C@@H](C5)C)C(=CCC[C@H]24)C)C)C(=C(CC3)CO)C)cc1
• Title of publication: Biomimetic macrocycle-forming Diels-Alder reaction of an iminium dienophile: synthetic studies directed toward gymnodimine.
• Authors of publication: Johannes, Jeffrey W.; Wenglowsky, Steve; Kishi, Yoshito
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 18
• Pages of publication: 3997 - 4000
• a: 10.47 ± 0.002 Å
• b: 17.247 ± 0.004 Å
• c: 17.307 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3125.2 ± 1.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0546
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.0775
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No