Information card for entry 7241204

Structure parameters

• Chemical name: cyclo(Chg-Oxz-D-Val-Thz-Ile-Oxz-D-Val-Thz).H2O.2DMA
• Formula: C46 H74 N10 O9 S2
• Calculated formula: C46 H74 N10 O9 S2
• SMILES: O.O=C(N(C)C)C.O=C(N(C)C)C.N1[C@@H](C2CCCCC2)C2=N[C@@H]([C@H](O2)C)C(=O)N[C@H](C(C)C)c2nc(cs2)C(=O)N[C@@H]([C@H](CC)C)C2=N[C@@H]([C@H](O2)C)C(=O)N[C@H](C(C)C)c2nc(cs2)C1=O
• 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: 12.9682 ± 0.0009 Å
• b: 12.9682 ± 0.0009 Å
• c: 30.798 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5179.4 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0907
• Residual factor for significantly intense reflections: 0.0799
• Weighted residual factors for significantly intense reflections: 0.2149
• Weighted residual factors for all reflections included in the refinement: 0.2243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No