Information card for entry 4103818

Structure parameters

• Formula: C19 H24 Cl N O2
• Calculated formula: C19 H24 Cl N O2
• SMILES: C=C[C@H]([C@H](c1ccccc1)O)[C@](C)(c1ccc(cc1)OC)[NH3+].[Cl-].C=C[C@@H]([C@@H](c1ccccc1)O)[C@@](C)(c1ccc(cc1)OC)[NH3+].[Cl-]
• Title of publication: Borabicyclo[3.3.2]decanes and the Stereoselective Asymmetric Synthesis of 1,3-Diol Stereotriads from 1,3-Diborylpropenes
• Authors of publication: Ana Z. González; José G. Román; Eyleen Alicea; Eda Canales; John A. Soderquist
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 1269 - 1273
• a: 7.3698 ± 0.0014 Å
• b: 9.719 ± 0.003 Å
• c: 13.835 ± 0.004 Å
• α: 107.84 ± 0.03°
• β: 97.26 ± 0.03°
• γ: 103.55 ± 0.02°
• Cell volume: 895.8 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No