Information card for entry 7154584

Structure parameters

• Formula: C34 H32 Br2 S2
• Calculated formula: C34 H32 Br2 S2
• SMILES: Brc1ccc(CS[C@@H]2C(=C(\C(C)(C)C)c3ccccc3)\[C@H](SCc3ccc(Br)cc3)c3ccccc23)cc1.Brc1ccc(CS[C@H]2C(=C(\C(C)(C)C)c3ccccc3)\[C@@H](SCc3ccc(Br)cc3)c3ccccc23)cc1
• Title of publication: Acid-promoted cycloisomerizations of phenylallenes bearing acetalic functions at the ortho position: a stereocontrolled entry to indeno-fused dioxepanes, dioxocanes and thioanalogues.
• Authors of publication: Marin-Luna, Marta; Vidal, Angel; Bautista, Delia; Orenes, Raul-Angel; Alajarin, Mateo
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 31
• Pages of publication: 8420 - 8424
• a: 15.3927 ± 0.0007 Å
• b: 11.141 ± 0.0005 Å
• c: 18.1915 ± 0.0009 Å
• α: 90°
• β: 104.29 ± 0.0016°
• γ: 90°
• Cell volume: 3023.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No