Information card for entry 2204729

Structure parameters

• Common name: asc9o
• Chemical name: ascidiacyclamide analogue No.9 cyclo(Ile-D-aThr(3R)-D-Val-Thz-Ile-D-Oxz(3S)-D-Val-Thz) isoleucyl-D-
• Formula: C42 H68 N10 O9 S2
• Calculated formula: C42 H68 N10 O9 S2
• SMILES: N1[C@@H]([C@@H](C)CC)C(=O)N[C@H]([C@H](O)C)C(=O)N[C@H](C(C)C)c2nc(cs2)C(=O)N[C@@H]([C@@H](C)CC)C2=N[C@H]([C@@H](O2)C)C(=O)N[C@H](C(C)C)c2nc(cs2)C1=O.O=CN(C)C.O=CN(C)C
• Title of publication: Turn-over of an oxazoline ring induced by chiral change of a folded ascidiacyclamide analogue: cyclo(Ile-<small>D</small>‒aThr‒<small>D</small>-Val‒Thz‒Ile‒<small>D</small>-Oxz‒<small>D</small>-Val‒Thz) <i>N,N</i>-dimethylformamide disolvate
• Authors of publication: Akiko Asano; Mitsunobu Doi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o2449 - o2451
• a: 13.031 ± 0.001 Å
• b: 11.0503 ± 0.0009 Å
• c: 17.358 ± 0.001 Å
• α: 90°
• β: 104.654 ± 0.001°
• γ: 90°
• Cell volume: 2418.2 ± 0.3 ų
• Cell temperature: 120 ± 0.2 K
• Ambient diffraction temperature: 120 ± 0.2 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: 0.063
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1386
• Weighted residual factors for all reflections included in the refinement: 0.1479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes