Information card for entry 7246188

Structure parameters

• Common name: [Val,Chg]ASC
• Chemical name: c(Val-Oxz-dval-Thz-Chg-Oxz-dval-Thz)2.DMA
• Formula: C41 H61 N9 O7 S2
• Calculated formula: C41 H61 N9 O7 S2
• Title of publication: Experimental evidence for CH⋯π interaction-mediated stabilization of the square form in phenylglycine-incorporated ascidiacyclamide
• Authors of publication: Asano, Akiko; Minoura, Katsuhiko; Yamada, Takeshi; Doi, Mitsunobu
• Journal of publication: RSC Advances
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 4
• Pages of publication: 2458 - 2466
• a: 12.012 ± 0.002 Å
• b: 12.909 ± 0.003 Å
• c: 14.885 ± 0.003 Å
• α: 90°
• β: 97.85 ± 0.03°
• γ: 90°
• Cell volume: 2286.5 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0657
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1733
• Weighted residual factors for all reflections included in the refinement: 0.1754
• Goodness-of-fit parameter for all reflections included in the refinement: 0.744
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No