Information card for entry 2213134

Structure parameters

• Chemical name: <i>N</i>-(2-Chloro-4-nitrophenyl)-<i>N</i>'-octanoylthiourea
• Formula: C15 H20 Cl N3 O3 S
• Calculated formula: C15 H20 Cl N3 O3 S
• SMILES: Clc1c(NC(=S)NC(=O)CCCCCCC)ccc(N(=O)=O)c1
• Title of publication: <i>N</i>-(2-Chloro-4-nitrophenyl)-<i>N</i>'-octanoylthiourea
• Authors of publication: Yusof, M. Sukeri M.; Ramlee, Nurul Ain M.; Kadir, Maisara A.; Yamin, Bohari M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2552 - o2553
• a: 12.737 ± 0.004 Å
• b: 9.355 ± 0.003 Å
• c: 15.992 ± 0.005 Å
• α: 90°
• β: 111.96 ± 0.005°
• γ: 90°
• Cell volume: 1767.3 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.071
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes