Information card for entry 1556114

Structure parameters

• Common name: '(R)-(+)-2-Butyl-1-(2-chlorophenyl)-2,5,6,7- tetrahydro[2]pyrindin-3-one'
• Formula: C18 H20 Cl N O
• Calculated formula: C18 H20 Cl N O
• Title of publication: Rhodium-catalyzed chemo-, regio-, and enantioselective [2 + 2 + 2] cycloaddition of alkynes with isocyanates.
• Authors of publication: Tanaka, Ken; Wada, Azusa; Noguchi, Keiichi
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 21
• Pages of publication: 4737 - 4739
• a: 9.0186 ± 0.001 Å
• b: 10.1685 ± 0.0011 Å
• c: 10.338 ± 0.0012 Å
• α: 106.26 ± 0.007°
• β: 92.413 ± 0.008°
• γ: 114.734 ± 0.007°
• Cell volume: 812.73 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1548
• Weighted residual factors for all reflections included in the refinement: 0.169
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No