Information card for entry 4027185

Structure parameters

• Formula: C22 H29 N O3
• Calculated formula: C22 H29 N O3
• SMILES: [C@]1([C@@H]2CC[C@]3([C@H]1C(=O)N(C3)Cc1ccccc1)O2)(CO)CCC=C(C)C.[C@@]1([C@H]2CC[C@@]3([C@@H]1C(=O)N(C3)Cc1ccccc1)O2)(CO)CCC=C(C)C
• Title of publication: A Convergent and Stereocontrolled Cycloaddition Strategy toward Eudesmane Sesquiterpenoid: Total Synthesis of (\±)-6β,14-Epoxyeudesm-4(15)-en-1β-ol
• Authors of publication: Cui-Cui Wang; Wei-Dong Z. Li
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 4217 - 4225
• a: 10.0388 ± 0.0003 Å
• b: 18.6942 ± 0.0005 Å
• c: 10.7459 ± 0.0003 Å
• α: 90°
• β: 98.576 ± 0.001°
• γ: 90°
• Cell volume: 1994.11 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0596
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No