Information card for entry 1504952

Structure parameters

• Common name: BMC-M-63-2
• Chemical name: BMC-M-63-2
• Formula: C15 H20 N2 O3 S
• Calculated formula: C15 H20 N2 O3 S
• SMILES: S(=O)(=O)(/N=C1\OCC2N1CC(C2)(C)C)c1ccc(cc1)C
• Title of publication: Metal-free oxidative cyclization of urea-tethered alkenes with hypervalent iodine.
• Authors of publication: Cochran, Brian M.; Michael, Forrest E.
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 21
• Pages of publication: 5039 - 5042
• a: 11.0729 ± 0.0006 Å
• b: 11.8754 ± 0.0007 Å
• c: 12.207 ± 0.0008 Å
• α: 90°
• β: 111.272 ± 0.003°
• γ: 90°
• Cell volume: 1495.8 ± 0.16 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0866
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1561
• Weighted residual factors for all reflections included in the refinement: 0.1712
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No