Information card for entry 7127050

Structure parameters

• Formula: C17 H15 Br N2 O3
• Calculated formula: C17 H15 Br N2 O3
• Title of publication: Substrate-controlled, PBu₃-catalyzed annulation of phenacylmalononitriles with allenoates enables tunable access to cyclopentenes.
• Authors of publication: Vaishanv, Narendra Kumar; Chandrasekharan, Sanoop P.; Zaheer, Mohd Khalid; Kant, Ruchir; Mohanan, Kishor
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 75
• Pages of publication: 11054 - 11057
• a: 24.827 ± 0.006 Å
• b: 6.5559 ± 0.0016 Å
• c: 21.173 ± 0.005 Å
• α: 90°
• β: 107.267 ± 0.006°
• γ: 90°
• Cell volume: 3290.9 ± 1.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.0775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No