Information card for entry 7246189

Structure parameters

• Chemical name: cyclo(Val-Oxz-D-Val-Thz-Phg-Oxz-D-Val-Thz).dimethylacetamide
• Formula: C42 H56 N9 O7 S2
• Calculated formula: C42 H56 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: 18.269 ± 0.006 Å
• b: 12.967 ± 0.004 Å
• c: 11.641 ± 0.004 Å
• α: 90°
• β: 123.754 ± 0.004°
• γ: 90°
• Cell volume: 2292.8 ± 1.3 ų
• Cell temperature: 240 ± 2 K
• Ambient diffraction temperature: 240 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1249
• Residual factor for significantly intense reflections: 0.1071
• Weighted residual factors for significantly intense reflections: 0.2655
• Weighted residual factors for all reflections included in the refinement: 0.278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No