Information card for entry 4032427

Structure parameters

• Formula: C28 H36 N2 O4 S2
• Calculated formula: C28 H36 N2 O4 S2
• SMILES: C(#CCN(S(=O)(=O)c1ccc(cc1)C)CC=C(C)C)CN(S(=O)(=O)c1ccc(cc1)C)CC=C(C)C
• Title of publication: Unpredictable cycloisomerization of 1,11-dien-6-ynes by a common cobalt catalyst
• Authors of publication: Suleymanov, Abdusalom A.; Vasilyev, Dmitry V.; Novikov, Valentin V.; Nelyubina, Yulia V.; Perekalin, Dmitry S.
• Journal of publication: Beilstein Journal of Organic Chemistry
• Year of publication: 2017
• Journal volume: 13
• Pages of publication: 639
• a: 9.1158 ± 0.0006 Å
• b: 9.4944 ± 0.0007 Å
• c: 9.9154 ± 0.0007 Å
• α: 61.548 ± 0.001°
• β: 71.971 ± 0.001°
• γ: 72.698 ± 0.001°
• Cell volume: 705.83 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0529
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No