Information card for entry 2214912

Structure parameters

• Chemical name: 1-[2-(2,4-Dichlorophenoxy)acetyl]-4-cyclohexylthiosemicarbazide
• Formula: C15 H19 Cl2 N3 O2 S
• Calculated formula: C15 H19 Cl2 N3 O2 S
• SMILES: c1(ccc(cc1Cl)Cl)OCC(=O)NNC(=S)NC1CCCCC1
• Title of publication: 1-[2-(2,4-Dichlorophenoxy)acetyl]-4-cyclohexylthiosemicarbazide
• Authors of publication: Ghulam Qadeer; Nasim Hasan Rama; Muhammad Azaad Malik; Javeed Akhtar; James Raftery
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3503 - o3503
• a: 15.418 ± 0.0016 Å
• b: 12.153 ± 0.0013 Å
• c: 9.285 ± 0.001 Å
• α: 90°
• β: 103.299 ± 0.002°
• γ: 90°
• Cell volume: 1693.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.066
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes