Information card for entry 1514343

Structure parameters

• Formula: C28 H28 O2
• Calculated formula: C28 H28 O2
• SMILES: O=C1[C@]2([C@@H]([C@H]([C@@]1([C@H](C2)c1ccc(OC)cc1)C)c1ccccc1)c1ccccc1)C.O=C1[C@@]2([C@H]([C@@H]([C@]1([C@@H](C2)c1ccc(OC)cc1)C)c1ccccc1)c1ccccc1)C
• Title of publication: Formal Homologous Aldol Reactions: Interrupting the Nazarov Cyclization via Carboalkoxylation of Alkynes.
• Authors of publication: Wu, Yen-Ku; West, F. G.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 9
• Pages of publication: 2534 - 2537
• a: 10.2369 ± 0.0001 Å
• b: 10.9853 ± 0.0002 Å
• c: 19.9009 ± 0.0003 Å
• α: 90°
• β: 102.032 ± 0.001°
• γ: 90°
• Cell volume: 2188.8 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.0375
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No