Information card for entry 1508665

Structure parameters

• Formula: C34 H38 N2 O6
• Calculated formula: C34 H38 N2 O6
• SMILES: O([C@H]1CC2=C(C(=C1)C(=O)OC)C[C@H]1N(CCc3c4c(n(c13)C(=O)OC(C)(C)C)cc(OC)cc4)C2)Cc1ccccc1.O([C@@H]1CC2=C(C(=C1)C(=O)OC)C[C@@H]1N(CCc3c4c(n(c13)C(=O)OC(C)(C)C)cc(OC)cc4)C2)Cc1ccccc1
• Title of publication: A torquoselective 6π electrocyclization approach to reserpine alkaloids.
• Authors of publication: Barcan, Gregg A.; Patel, Ashay; Houk, K. N.; Kwon, Ohyun
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 21
• Pages of publication: 5388 - 5391
• a: 14.898 ± 0.011 Å
• b: 11.174 ± 0.008 Å
• c: 19.457 ± 0.014 Å
• α: 90°
• β: 111.684 ± 0.007°
• γ: 90°
• Cell volume: 3010 ± 4 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: 0.1376
• Residual factor for significantly intense reflections: 0.0745
• Weighted residual factors for significantly intense reflections: 0.1763
• Weighted residual factors for all reflections included in the refinement: 0.2072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No