Information card for entry 1545092

Structure parameters

• Formula: C16 H15 Br O2
• Calculated formula: C16 H15 Br O2
• SMILES: Brc1cccc(C2=C([C@H]3[C@@H]2[C@@H]2CC[C@H]3C2)C(=O)O)c1
• Title of publication: Neutral chiral cyclopentadienyl Ru(ii)Cl catalysts enable enantioselective [2+2]-cycloadditions
• Authors of publication: Kossler, D.; Cramer, N.
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 3
• Pages of publication: 1862
• a: 19.2401 ± 0.0006 Å
• b: 7.48163 ± 0.00017 Å
• c: 19.9656 ± 0.0006 Å
• α: 90°
• β: 104.461 ± 0.003°
• γ: 90°
• Cell volume: 2782.94 ± 0.14 ų
• Cell temperature: 140 ± 0.1 K
• Ambient diffraction temperature: 140 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0352
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No