Information card for entry 2005152

Structure parameters

• Chemical name: 4,5,6,7,8,9-Hexahydro-10-hydroxy-5,9-methano-4H-thieno[3,2-c]azonine, C~11~H~15~NOS
• Formula: C11 H15 N O S
• Calculated formula: C11 H15 N O S
• SMILES: s1ccc2CN3CCC[C@H]([C@@H](c12)O)C3.s1ccc2CN3CCC[C@@H]([C@H](c12)O)C3
• Title of publication: 5,6,7,8,9,10-Hexahydro-10-hydroxy-5,9-methano-4<i>H</i>-thieno[3,2-<i>c</i>]azonine
• Authors of publication: Kozísek, J.; Berkes, D.; Svoboda, I.; Decroix, B.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 7
• Pages of publication: 1825 - 1826
• a: 14.15 ± 0.003 Å
• b: 6.257 ± 0.002 Å
• c: 12.433 ± 0.002 Å
• α: 90°
• β: 109.4 ± 0.01°
• γ: 90°
• Cell volume: 1038.3 ± 0.4 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 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: 0.0329
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for all reflections: 0.0831
• Weighted residual factors for significantly intense reflections: 0.0812
• Goodness-of-fit parameter for all reflections: 1.082
• Goodness-of-fit parameter for significantly intense reflections: 1.096
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No