Information card for entry 2200776

Structure parameters

• Common name: asco8-m
• Chemical name: Diastereomer 8 of desoxazolin-ascidiacyclamide derivatives cyclo(-Ile-D-allo-MsThr-D-Val-Thz-Ile-D-allo-MsThr-D-Val-Thz-) Ms=methoxysufonyl
• Formula: C38 H60 N8 O12 S4
• Calculated formula: C38 H60 N8 O12 S4
• SMILES: N1[C@@H]([C@@H](C)CC)C(=O)N[C@H]([C@@H](C)OS(=O)OC)C(=O)N[C@H](C(C)C)c2nc(cs2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H]([C@@H](C)OS(=O)OC)C(=O)N[C@H](C(C)C)c2nc(cs2)C1=O
• Title of publication: A folded conformation of an ascidiacyclamide derivative: 3-methoxysulfoxide-(2<i>R</i>,3<i>R</i>)-threoninyl desoxazoline-ascidiacyclamide
• Authors of publication: Mitsunobu Doi; Akiko Asano; Yoshihide Usami; Yoshio Katsuya; Masamichi Nakai; Masahiro Sasaki; Taizo Taniguchi; Hiroshi Hasegawa
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 11
• Pages of publication: o1019 - o1021
• a: 10.782 ± 0.0003 Å
• b: 19.6026 ± 0.0004 Å
• c: 22.5181 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4759.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0783
• Residual factor for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.2014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.836 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes