Information card for entry 2236178

Structure parameters

• Chemical name: (3a<i>S</i>,4<i>S</i>,6<i>S</i>,7a<i>R</i>)-Hexahydro-3a,5,5-trimethyl-2- phenyl-4,6-methano-1,3,2-benzodioxaborole
• Formula: C16 H21 B O2
• Calculated formula: C16 H21 B O2
• SMILES: O1B(O[C@]2([C@@H]3C([C@H](C[C@@H]12)C3)(C)C)C)c1ccccc1
• Title of publication: (3a<i>S</i>,4<i>S</i>,6<i>S</i>,7a<i>R</i>)-Hexahydro-3a,5,5-trimethyl-2-phenyl-4,6-methano-1,3,2-benzodioxaborole
• Authors of publication: Lejon, Tore; Gozhina, Olga V.; Khrustalev, Victor N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3103
• a: 8.4974 ± 0.0003 Å
• b: 11.8566 ± 0.0004 Å
• c: 13.958 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1406.27 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0375
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes