Information card for entry 7155263

Structure parameters

• Formula: C8 H10 N2 O S
• Calculated formula: C8 H10 N2 O S
• SMILES: n1c(cc(cc1)C(=S=O)N)CC
• Title of publication: Ethionamide biomimetic activation and an unprecedented mechanism for its conversion into active and non-active metabolites.
• Authors of publication: Laborde, Julie; Deraeve, Céline; Duhayon, Carine; Pratviel, Geneviève; Bernardes-Génisson, Vania
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 37
• Pages of publication: 8848 - 8858
• a: 8.2425 ± 0.0011 Å
• b: 8.4394 ± 0.001 Å
• c: 13.236 ± 0.002 Å
• α: 90.149 ± 0.011°
• β: 100.435 ± 0.012°
• γ: 104.134 ± 0.011°
• Cell volume: 877 ± 0.2 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 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 all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for all reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0425
• Weighted residual factors for all reflections included in the refinement: 0.0425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0588
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No