Information card for entry 2013495

Structure parameters

• Common name: ChaASC
• Chemical name: Ascidiacyclamide analogue (Ile1 was replaced with Cha) cyclo(-Cha-Oxz-D-Val-Thz-Ile-Oxz-D-Val-Thz-) Cha=cyclohexylalanine from dimethylacetamide solution
• Formula: C43 H69 N9 O9 S2
• Calculated formula: C43 H69 N9 O9 S2
• SMILES: N1[C@@H](CC2CCCCC2)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.O.O.O=C(N(C)C)C
• Title of publication: cyclo(-Cha‒Oxz‒<small>D</small>-Val‒Thz‒Ile‒Oxz‒<small>D</small>-Val‒Thz-) <i>N,N</i>-dimethylacetamide dihydrate: a square form of cyclohexylalanine-incorporated ascidiacyclamide having the strongest cytotoxicity
• Authors of publication: Akiko Asano; Takeshi Yamada; Atsushi Numata; Mitsunobu Doi
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 9
• Pages of publication: o488 - o490
• a: 13.283 ± 0.002 Å
• b: 14.153 ± 0.002 Å
• c: 13.452 ± 0.002 Å
• α: 90°
• β: 105.252 ± 0.002°
• γ: 90°
• Cell volume: 2439.8 ± 0.6 ų
• Cell temperature: 90 ± 1 K
• Ambient diffraction temperature: 90 ± 1 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: 0.0568
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.1371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes