Information card for entry 4022721

Structure parameters

• Formula: C14 H14 Br2 N2 O
• Calculated formula: C14 H14 Br2 N2 O
• Title of publication: An Experimental and Theoretical Study of the Asymmetric Lithiation of 1,2,3,5,6,7-Hexahydro-3a,4a-diazacyclopenta[def]phenanthren-4-one
• Authors of publication: Costa Metallinos; Travis Dudding; Josh Zaifman; Jennifer L. Chaytor; Nicholas J. Taylor
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 957 - 963
• a: 7.7309 ± 0.0003 Å
• b: 9.8742 ± 0.0004 Å
• c: 10.3592 ± 0.0004 Å
• α: 63.33 ± 0.001°
• β: 85.655 ± 0.001°
• γ: 72.561 ± 0.001°
• Cell volume: 672.57 ± 0.05 ų
• Cell temperature: 180 ± 1 K
• Ambient diffraction temperature: 180 ± 1 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: 0.0283
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0484
• Weighted residual factors for all reflections included in the refinement: 0.0487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.3
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No