Information card for entry 4032426

Structure parameters

• Formula: C24 H28 N2 O4 S2
• Calculated formula: C24 H28 N2 O4 S2
• SMILES: S(=O)(=O)(N1CC2=C3[C@@H](CC[C@H]2C1)CN(S(=O)(=O)c1ccc(cc1)C)C3)c1ccc(cc1)C.S(=O)(=O)(N1CC2=C3[C@H](CC[C@@H]2C1)CN(S(=O)(=O)c1ccc(cc1)C)C3)c1ccc(cc1)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: 7.5018 ± 0.0012 Å
• b: 12.743 ± 0.002 Å
• c: 13.473 ± 0.002 Å
• α: 65.335 ± 0.004°
• β: 79.309 ± 0.004°
• γ: 86.703 ± 0.004°
• Cell volume: 1149.8 ± 0.3 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: 0.1401
• Residual factor for significantly intense reflections: 0.0822
• Weighted residual factors for significantly intense reflections: 0.1841
• Weighted residual factors for all reflections included in the refinement: 0.206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No