Information card for entry 1504279

Structure parameters

• Formula: C15 H20 O2
• Calculated formula: C15 H20 O2
• SMILES: O=C(O)C[C@@]12[C@@H]3C[C@H]4[C@@H](C(=C)CC3)CC[C@@]14C2
• Title of publication: Total syntheses of (+)-echinopine A and B: determination of absolute stereochemistry.
• Authors of publication: Magauer, Thomas; Mulzer, Johann; Tiefenbacher, Konrad
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 22
• Pages of publication: 5306 - 5309
• a: 7.68 ± 0.003 Å
• b: 7.68 ± 0.003 Å
• c: 37.274 ± 0.019 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1904 ± 1.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 154
• Hermann-Mauguin space group symbol: P 32 2 1
• Hall space group symbol: P 32 2"
• Residual factor for all reflections: 0.0976
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.1545
• Weighted residual factors for all reflections included in the refinement: 0.1635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No