Information card for entry 1511933

Structure parameters

• Formula: C21 H21 Br O
• Calculated formula: C21 H21 Br O
• SMILES: Brc1ccc(cc1)[C@@H]1[C@H]2COC(=C[C@@]12c1ccccc1)C(C)C
• Title of publication: Highly enantiospecific platinum-catalyzed cycloisomerizations: synthesis of enantioenriched oxabicycloheptene derivatives.
• Authors of publication: Newcomb, Eric T.; Ferreira, Eric M.
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 7
• Pages of publication: 1772 - 1775
• a: 8.7086 ± 0.0004 Å
• b: 10.3343 ± 0.0005 Å
• c: 10.3919 ± 0.0005 Å
• α: 90°
• β: 113.168 ± 0.002°
• γ: 90°
• Cell volume: 859.82 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0306
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections included in the refinement: 0.07
• 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