Information card for entry 2231712

Structure parameters

• Chemical name: Ethyl 4-(phenylsulfonyl)piperazine-1-carboxylate
• Formula: C13 H18 N2 O4 S
• Calculated formula: C13 H18 N2 O4 S
• SMILES: S(=O)(=O)(N1CCN(CC1)C(=O)OCC)c1ccccc1
• Title of publication: Ethyl 4-(phenylsulfonyl)piperazine-1-carboxylate
• Authors of publication: Al-Dajani, Mohammad T.M.; Adballah, Hassan H.; Mohamed, Nornisah; Hemamalini, Madhukar; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2401
• a: 6.1433 ± 0.0005 Å
• b: 20.5966 ± 0.0017 Å
• c: 12.5626 ± 0.0008 Å
• α: 90°
• β: 114.026 ± 0.003°
• γ: 90°
• Cell volume: 1451.84 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0591
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1451
• Weighted residual factors for all reflections included in the refinement: 0.1583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes