Information card for entry 2002095

Structure parameters

• Formula: C12 H11 N O3 S2
• Calculated formula: C12 H11 N O3 S2
• SMILES: CSC1=C(SC)C(=O)c2c(C1=O)cn(c(=O)c2)C
• Title of publication: Structures of perfragilin A and B
• Authors of publication: Rizvi, S. K.; Hossain, M. B.; van der Helm, D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 1
• Pages of publication: 151 - 154
• a: 6.915 ± 0.002 Å
• b: 9.86 ± 0.003 Å
• c: 9.924 ± 0.003 Å
• α: 111.22 ± 0.02°
• β: 99.7 ± 0.02°
• γ: 102.24 ± 0.02°
• Cell volume: 593.7 ± 0.3 ų
• Cell temperature: 163 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.055
• Goodness-of-fit parameter for significantly intense reflections: 2.41
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No