Information card for entry 4110119

Structure parameters

• Formula: C19 H26 O3
• Calculated formula: C19 H26 O3
• SMILES: C1(=C[C@@]2(C(=O)C(=C1)[C@@H](C=C(CCC=C(CC2)C)C)O)C)OC.C1(=C[C@]2(C(=O)C(=C1)[C@H](C=C(CCC=C(CC2)C)C)O)C)OC
• Title of publication: Total Synthesis of (\±)-Phomactin B2 via an Intramolecular Cyclohexadienone Annulation of a Chromium Carbene Complex
• Authors of publication: Jie Huang; Chunrui Wu; William D. Wulff
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 13366 - 13367
• a: 6.4091 ± 0.0013 Å
• b: 14.59 ± 0.003 Å
• c: 18.406 ± 0.004 Å
• α: 90.37 ± 0.03°
• β: 94.69 ± 0.03°
• γ: 100.75 ± 0.03°
• Cell volume: 1684.8 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1508
• Weighted residual factors for all reflections included in the refinement: 0.1559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No