Information card for entry 1555748

Structure parameters

• Formula: C27.5 H26 Br3 Cl N2 O
• Calculated formula: C27.5 H26 Br3 Cl N2 O
• Title of publication: Annulation of o-Quinodimethanes through N-Heterocyclic Carbene Catalysis for the Synthesis of 1-Isochromanones.
• Authors of publication: Janssen-Müller, Daniel; Singha, Santanu; Olyschläger, Theresa; Daniliuc, Constantin G.; Glorius, Frank
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 17
• Pages of publication: 4444 - 4447
• a: 10.1204 ± 0.0004 Å
• b: 17.4091 ± 0.0007 Å
• c: 19.0464 ± 0.0008 Å
• α: 90.665 ± 0.002°
• β: 104.582 ± 0.002°
• γ: 94.448 ± 0.002°
• Cell volume: 3236.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No