Information card for entry 7104579

Structure parameters

• Common name: HHII-149a
• Chemical name: ellman03
• Formula: C11 H13 Cl N2
• Calculated formula: C11 H13 Cl N2
• SMILES: c12ccccc1[n+]1C[C@H](Cc1[nH]2)C.[Cl-]
• Title of publication: Rhodium catalyzed enantioselective cyclization of substituted imidazoles via C-H bond activation.
• Authors of publication: Tsai, Andy S; Wilson, Rebecca M; Harada, Hitoshi; Bergman, Robert G; Ellman, Jonathan A
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 26
• Pages of publication: 3910 - 3912
• a: 14.8792 ± 0.0016 Å
• b: 7.4397 ± 0.0008 Å
• c: 10.0119 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1108.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No