Information card for entry 2208243

Structure parameters

• Common name: Verticillin A
• Chemical name: Verticillin chloroform solvate
• Formula: C31 H29 Cl3 N6 O6 S4
• Calculated formula: C31 H29 Cl3 N6 O6 S4
• SMILES: S1S[C@]23N(C(=O)[C@]1(N(C2=O)C)C)[C@H]1Nc2ccccc2[C@]1([C@@H]3O)[C@]12[C@@H](N3C(=O)[C@@]4(SS[C@]3(C(=O)N4C)[C@H]2O)C)Nc2ccccc12.C(Cl)(Cl)Cl
• Title of publication: Verticillin chloroform solvate
• Authors of publication: Feiyan Liu; Shihua Wu; Yunlong Chen; Ping Wu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: o974 - o976
• a: 10.901 ± 0.002 Å
• b: 14.493 ± 0.003 Å
• c: 21.355 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3373.8 ± 1 ų
• Cell temperature: 286 ± 2 K
• Ambient diffraction temperature: 286 ± 2 K
• Number of distinct elements: 6
• 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: 0.107
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 0.857
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No