Information card for entry 4035509

Structure parameters

• Formula: C21 H34 N4 O2 S
• Calculated formula: C21 H34 N4 O2 S
• SMILES: S(=O)(=O)(c1n(c2c(cc(cc2C(C)(C)C)C(C)(C)C)C(C)(C)C)nnn1)CC
• Title of publication: Modified Julia-Kocienski Reagents for a Stereoselective Introduction of Trisubstituted Double Bonds: A Formal Total Synthesis of Limazepine E and Barmumycin.
• Authors of publication: Sakaine, Guna; Smits, Gints
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 9
• Pages of publication: 5323 - 5330
• a: 9.713 ± 0.0002 Å
• b: 25.253 ± 0.0006 Å
• c: 9.834 ± 0.0003 Å
• α: 90°
• β: 104.922 ± 0.0009°
• γ: 90°
• Cell volume: 2330.76 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1345
• Residual factor for significantly intense reflections: 0.0732
• Weighted residual factors for significantly intense reflections: 0.1712
• Weighted residual factors for all reflections included in the refinement: 0.2033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No