Information card for entry 2013341

Structure parameters

• Common name: ccs1
• Chemical name: cis,cis-Ceratospongamide, N,N-dimethylacetamide hemisolvate cyclo(-Ile-Oxz-Phe-Pro-Thz-Phe-Pro-)
• Formula: C43 H53.5 N7.5 O6.5 S
• Calculated formula: C43 H53.5 N7.5 O6.5 S
• SMILES: N1[C@@H]([C@@H](C)CC)C2=N[C@@H]([C@H](O2)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2[C@@H](CCC2)c2nc(cs2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2[C@@H](CCC2)C1=O.O=C(C)N(C)C
• Title of publication: <i>cis</i>,<i>cis</i>-Ceratospongamide <i>N</i>,<i>N</i>-dimethylacetamide hemisolvate in the presence of twinning
• Authors of publication: Mitsunobu Doi; Akiko Asano; Kenji Yoza
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 6
• Pages of publication: o323 - o325
• a: 12.6034 ± 0.0007 Å
• b: 12.6075 ± 0.0007 Å
• c: 53.536 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8506.7 ± 0.8 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 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: 0.0504
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes