Information card for entry 2223857

Structure parameters

• Chemical name: (5<i>R</i>*,11<i>R</i>*)-5-Methyl-1,2-dihydro-5,11-methano- 5<i>H</i>,11<i>H</i>-1,3-thiazolo[2,3-<i>d</i>][1,3,5]benzoxadiazocine
• Formula: C13 H14 N2 O S
• Calculated formula: C13 H14 N2 O S
• SMILES: N1=C2N([C@H]3C[C@@]1(Oc1c3cccc1)C)CCS2.N1=C2N([C@@H]3C[C@]1(Oc1c3cccc1)C)CCS2
• Title of publication: (5<i>R</i>*,11<i>R</i>*)-5-Methyl-1,2-dihydro-5,11-methano-5<i>H</i>,11<i>H</i>-1,3-thiazolo[2,3-<i>d</i>][1,3,5]benzoxadiazocine
• Authors of publication: Kettmann, Viktor; Světlík, Jan; Veizerová, Lucia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2967
• a: 14.307 ± 0.002 Å
• b: 5.991 ± 0.001 Å
• c: 15.203 ± 0.002 Å
• α: 90°
• β: 113.36 ± 0.01°
• γ: 90°
• Cell volume: 1196.3 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0786
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1386
• Weighted residual factors for all reflections included in the refinement: 0.1613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes