Information card for entry 7241202

Structure parameters

• Chemical name: [Tbu]ASC
• Formula: C43 H68 N10 O8 S2
• Calculated formula: C43 H68 N10 O8 S2
• Title of publication: NMR-based quantitative studies of the conformational equilibrium between their square and folded forms of ascidiacyclamide and its analogues
• Authors of publication: Asano, Akiko; Minoura, Katsuhiko; Kojima, Yuki; Yoshii, Taishi; Ito, Ryoya; Yamada, Takeshi; Kato, Takuma; Doi, Mitsunobu
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 55
• Pages of publication: 33317 - 33326
• a: 12.9799 ± 0.0006 Å
• b: 12.19 ± 0.0007 Å
• c: 15.9375 ± 0.0008 Å
• α: 90°
• β: 102.703 ± 0.005°
• γ: 90°
• Cell volume: 2460 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1108
• Residual factor for significantly intense reflections: 0.0993
• Weighted residual factors for significantly intense reflections: 0.2545
• Weighted residual factors for all reflections included in the refinement: 0.2599
• Goodness-of-fit parameter for all reflections included in the refinement: 0.858
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No