Information card for entry 2013783

Structure parameters

• Common name: CBS Oxazaborolidine dimer
• Chemical name: 3,3,3',3'-tetraphenyl-1,1'-spirobi(3a,4,5,6-tetrahydro-3H- pyrrolo[1,2-c][1,3,2]oxazaborole)–7-borane
• Formula: C34 H38 B2 N2 O2
• Calculated formula: C34 H38 B2 N2 O2
• SMILES: [B@@-]12(OC([C@H]3[N+]1([BH3-])CCC3)(c1ccccc1)c1ccccc1)OC([C@H]1[NH+]2CCC1)(c1ccccc1)c1ccccc1
• Title of publication: A 1,3,2-oxazaborolidine dimer derived from (<i>S</i>)-α,α-diphenylprolinol
• Authors of publication: Ortiz-Marciales, Margarita; De Jesús, Melvin; Gonzáles, Eduvigis; Raptis, Raphael G.; Baran, Peter
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 3
• Pages of publication: o173 - o175
• a: 11.455 ± 0.002 Å
• b: 9.1008 ± 0.0017 Å
• c: 14.779 ± 0.003 Å
• α: 90°
• β: 106.993 ± 0.003°
• γ: 90°
• Cell volume: 1473.4 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes