Information card for entry 1506558

Structure parameters

• Formula: C39 H52 O3
• Calculated formula: C39 H52 O3
• SMILES: O([C@H]1CC[C@]2([C@@]3(C1)C=C([C@]1([C@@H]4CC[C@@H]([C@]4(CC[C@H]21)C)[C@H](C)/C=C/[C@H](C)C(C)C)C=C3)C(=O)c1ccccc1)C)C(=O)C
• Title of publication: Small-molecule diversity using a skeletal transformation strategy.
• Authors of publication: Kumar, Nilesh; Kiuchi, Masatoshi; Tallarico, John A.; Schreiber, Stuart L.
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 13
• Pages of publication: 2535 - 2538
• a: 14.251 ± 0.001 Å
• b: 6.4802 ± 0.0005 Å
• c: 19.219 ± 0.001 Å
• α: 90°
• β: 97.679 ± 0.003°
• γ: 90°
• Cell volume: 1758.9 ± 0.2 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1032
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.1737
• Weighted residual factors for all reflections included in the refinement: 0.1952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No