Information card for entry 2236506

Structure parameters

• Chemical name: Dibenzo[<i>b</i>,<i>f</i>][1,4]thiazepin-11-yl-diethyl-amine
• Formula: C17 H18 N2 S
• Calculated formula: C17 H18 N2 S
• SMILES: S1c2c(cccc2)C(=Nc2c1cccc2)N(CC)CC
• Title of publication: Dibenzo[<i>b</i>,<i>f</i>][1,4]thiazepin-11-yl-diethyl-amine
• Authors of publication: Altamura, Maria; Guidi, Antonio; Jierry, Loic; Paoli, Paola; Rossi, Patrizia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3133 - o3134
• a: 12.0137 ± 0.0002 Å
• b: 8.2257 ± 0.0001 Å
• c: 15.0513 ± 0.0002 Å
• α: 90°
• β: 102.952 ± 0.001°
• γ: 90°
• Cell volume: 1449.54 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• 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: 0.0429
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes