Information card for entry 2010383

Structure parameters

• Formula: C11 H14 N2 O S
• Calculated formula: C11 H14 N2 O S
• SMILES: s1ccc2c1C(=O)NC1N(C2)CCCC1
• Title of publication: 4,6,7,8,9,9a-Hexahydro-11<i>H</i>-pyrido[1,2-<i>a</i>]thieno[2,3-<i>e</i>][1,3]diazepin-11(10<i>H</i>)-one
• Authors of publication: Kožíšek, J.; Ulický, L.; Marchalín, S.; Žák, Z.; Decroix, B.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 1
• Pages of publication: 151 - 152
• a: 9.028 ± 0.007 Å
• b: 5.256 ± 0.002 Å
• c: 23.022 ± 0.016 Å
• α: 90°
• β: 92.78 ± 0.06°
• γ: 90°
• Cell volume: 1091.1 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.056
• Goodness-of-fit parameter for significantly intense reflections: 6.2
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No