Information card for entry 7116104

Structure parameters

• Chemical name: 2-(5-hydroxy-4-methyl-2-(4-methyl-3-nitropyrrolidin-2-yl)-1,2,3,6-tetrahydro-[1,1'-biphenyl]-3-yl)ethyl 2-methylbenzoate
• Formula: C27 H27 Br N2 O5
• Calculated formula: C27 H27 Br N2 O5
• Title of publication: Trienamine-mediated asymmetric [4+2]-cycloaddition of alpha,beta-unsaturated ester surrogates applying 4-nitro-5-styrylisoxazoles
• Authors of publication: Yang Li; Francisco Javier Lopez-Delgado; Danny Kaare Bech Jorgensen; Rune Pagh Nielsen; Hao Jiang; Karl Anker Jorgensen
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 15689
• a: 5.8905 ± 0.00007 Å
• b: 23.7962 ± 0.0003 Å
• c: 9.09712 ± 0.00012 Å
• α: 90°
• β: 102.961 ± 0.0013°
• γ: 90°
• Cell volume: 1242.67 ± 0.03 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 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: 0.0518
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No