Information card for entry 7154507

Structure parameters

• Formula: C25 H30 B N O2
• Calculated formula: C25 H30 B N O2
• SMILES: [B@]123[N](C[C@H]4C=C[C@H]([C@@H](c5ccccc5)[C@H]34)C)([C@@H](CO1)c1ccccc1)C[C@H](O2)C
• Title of publication: N-B dative bond-induced [3.3.0] bicyclic boronate-tethered exo-selective intramolecular Diels-Alder reaction.
• Authors of publication: Feng, Chao; Wang, Hong; Xu, Liang; Li, Pengfei
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 26
• Pages of publication: 7136 - 7139
• a: 9.835 ± 0.004 Å
• b: 10.412 ± 0.004 Å
• c: 10.568 ± 0.004 Å
• α: 90°
• β: 97.195 ± 0.006°
• γ: 90°
• Cell volume: 1073.7 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0909
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No