Information card for entry 4034956

Structure parameters

• Formula: C29 H18 Co2 O9 S
• Calculated formula: C29 H18 Co2 O9 S
• SMILES: [Co]12([Co]3(C#[O])([C]41=[C]23c1sc2c(c1C#CCc1c(C4)c(OC)c(OC)c(OC)c1)cccc2)(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Relative Reactivity of Benzothiophene-Fused Enediynes in the Bergman Cyclization.
• Authors of publication: Lyapunova, Anna G.; Danilkina, Natalia A.; Rumyantsev, Andrey M.; Khlebnikov, A. F.; Chislov, Mikhail V.; Starova, Galina L.; Sambuk, Elena V.; Govdi, Anastasia I.; Bräse, Stefan; Balova, Irina A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 5
• Pages of publication: 2788 - 2801
• a: 14.7863 ± 0.0003 Å
• b: 7.78776 ± 0.00018 Å
• c: 23.6336 ± 0.0004 Å
• α: 90°
• β: 90.3536 ± 0.0018°
• γ: 90°
• Cell volume: 2721.41 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0734
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No