Information card for entry 1506960

Structure parameters

• Formula: C13 H21 N3 O S
• Calculated formula: C13 H21 N3 O S
• SMILES: S=C(N)NN=C[C@]12[C@@H]3O[C@H]([C@H]1CCCC2)CCC3
• Title of publication: Stereocontrolled construction of either stereoisomer of 12-oxatricyclo[6.3.1.0(2,7)]dodecanes using Prins-pinacol reactions.
• Authors of publication: Overman, Larry E.; Velthuisen, Emile J.
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 21
• Pages of publication: 3853 - 3856
• a: 7.9972 ± 0.0004 Å
• b: 11.8432 ± 0.0005 Å
• c: 14.5588 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1378.9 ± 0.11 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0252
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections included in the refinement: 0.0634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No