Information card for entry 2002094

Structure parameters

• Formula: C11 H10 N2 O3 S
• Calculated formula: C11 H10 N2 O3 S
• SMILES: CSC1=C(N)C(=O)c2c(C1=O)cc(=O)n(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: 8.812 ± 0.002 Å
• b: 8.5 ± 0.003 Å
• c: 8.377 ± 0.003 Å
• α: 85.61 ± 0.03°
• β: 111.15 ± 0.03°
• γ: 114.28 ± 0.03°
• Cell volume: 531.5 ± 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: 0.041
• Weighted residual factors for significantly intense reflections: 0.04
• Goodness-of-fit parameter for significantly intense reflections: 1.92
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No