Information card for entry 1502159

Structure parameters

• Formula: C28 H27 N O6
• Calculated formula: C28 H27 N O6
• SMILES: O([C@@H]1C[C@]2(c3c(OC)cc(OC)cc3C[C@H]2CC1)c1ccccc1)C(=O)c1ccc(N(=O)=O)cc1.O([C@H]1C[C@@]2(c3c(OC)cc(OC)cc3C[C@@H]2CC1)c1ccccc1)C(=O)c1ccc(N(=O)=O)cc1
• Title of publication: Use of a tandem Prins/Friedel-Crafts reaction in the construction of the indeno-tetrahydropyridine core of the haouamine alkaloids: formal synthesis of (-)-haouamine A.
• Authors of publication: Fenster, Erik; Fehl, Charlie; Aubé, Jeffrey
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 10
• Pages of publication: 2614 - 2617
• a: 6.8788 ± 0.0004 Å
• b: 11.8664 ± 0.0007 Å
• c: 28.2929 ± 0.0016 Å
• α: 90°
• β: 92.305 ± 0.001°
• γ: 90°
• Cell volume: 2307.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0694
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.161
• Weighted residual factors for all reflections included in the refinement: 0.1649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No