Information card for entry 2200520

Structure parameters

• Chemical name: 4,5,7,8-Tetrahydro-2-(2-Propenyl)-6H-[1,3,6,2]-dioxazaborocine
• Formula: C7 H14 B N O2
• Calculated formula: C7 H14 B N O2
• SMILES: O1CCNCCOB1CC=C
• Title of publication: 4,5,7,8-Tetrahydro-2-(2-propenyl)-6<i>H</i>-[1,3,6,2]dioxazaborocine
• Authors of publication: Thadani, Avinash N.; Batey, Robert A.; Lough, Alan J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 8
• Pages of publication: o762 - o763
• a: 21.148 ± 0.0017 Å
• b: 8.5399 ± 0.0011 Å
• c: 9.4229 ± 0.001 Å
• α: 90°
• β: 100.524 ± 0.007°
• γ: 90°
• Cell volume: 1673.2 ± 0.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1201
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.176
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes