Information card for entry 2200823

Structure parameters

• Common name: ccs
• Chemical name: [cis,cis]-Ceratospongamide cyclo(-Ile-Oxz-Phe-Pro-Thz-Phe-Pro-) Oxz=oxazoline, Thz=thiazole
• Formula: C41 H49 N7 O6 S
• Calculated formula: C41 H49 N7 O6 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
• Title of publication: The <i>cis,cis</i>-proline isomer of ceratospongamide
• Authors of publication: Mitsunobu Doi; Aiko Yumiba; Akiko Asano
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 1
• Pages of publication: o62 - o64
• a: 12.805 ± 0.002 Å
• b: 12.805 ± 0.003 Å
• c: 54.013 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8856 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.2172
• Residual factor for significantly intense reflections: 0.0981
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.688
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes