Information card for entry 1555232

Structure parameters

• Formula: C19 H21 Br Cl N O2
• Calculated formula: C19 H21 Br Cl N O2
• Title of publication: Very short highly enantioselective Grignard synthesis of 2,2-disubstituted tetrahydrofurans and tetrahydropyrans.
• Authors of publication: Monasterolo, Claudio; Müller-Bunz, Helge; Gilheany, Declan G.
• Journal of publication: Chemical science
• Year of publication: 2019
• Journal volume: 10
• Journal issue: 26
• Pages of publication: 6531 - 6538
• a: 9.5181 ± 0.0002 Å
• b: 11.3448 ± 0.0002 Å
• c: 18.2344 ± 0.0004 Å
• α: 90°
• β: 105.143 ± 0.002°
• γ: 90°
• Cell volume: 1900.6 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No