Information card for entry 4029277

Structure parameters

• Formula: C30 H27 N O6
• Calculated formula: C30 H27 N O6
• SMILES: C1(=O)N([C@H](CO1)c1ccccc1)C(=O)[C@@H]1[C@H]([C@H]2[C@@](C1=O)(c1c(cc(cc1)OC)OC2)C)c1ccccc1
• Title of publication: Convergent Access to Polycyclic Cyclopentanoids from α,β-Unsaturated Acid Chlorides and Alkynes through a Reductive Coupling, Nazarov Cyclization Sequence.
• Authors of publication: Chaplin, Jason H; Jackson, Kristal; White, Jonathan M; Flynn, Bernard L
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 8
• Pages of publication: 3659 - 3664
• a: 6.1224 ± 0.0011 Å
• b: 12.237 ± 0.002 Å
• c: 16.495 ± 0.003 Å
• α: 90°
• β: 99.471 ± 0.004°
• γ: 90°
• Cell volume: 1219 ± 0.4 ų
• Cell temperature: 130 ± 0.1 K
• Ambient diffraction temperature: 130 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No