Information card for entry 1555547

Structure parameters

• Formula: C40 H40 N2 O S
• Calculated formula: C40 H40 N2 O S
• SMILES: c1(c(c2c(cccc2)[nH]1)c1ccccc1)/C=C/[C@@]1(n2c3c(cccc3)c(c3ccccc3)c2[C@H](C=C(C)C)C1)C.O=S(C)C.c1(c(c2c(cccc2)[nH]1)c1ccccc1)/C=C/[C@]1(n2c3c(cccc3)c(c3ccccc3)c2[C@@H](C=C(C)C)C1)C.O=S(C)C
• Title of publication: Oxidative Furan-to-Indole Rearrangement. Synthesis of 2-(2-Acylvinyl)indoles and Flinderole C Analogues.
• Authors of publication: Makarov, Anton S.; Merkushev, Anton A.; Uchuskin, Maxim G.; Trushkov, Igor V.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 9
• Pages of publication: 2192 - 2195
• a: 10.2707 ± 0.0013 Å
• b: 12.5581 ± 0.0013 Å
• c: 14.2615 ± 0.0015 Å
• α: 78.265 ± 0.009°
• β: 69.761 ± 0.011°
• γ: 81.577 ± 0.009°
• Cell volume: 1684 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0769
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1287
• Weighted residual factors for all reflections included in the refinement: 0.1486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No