Information card for entry 7151011

Structure parameters

• Formula: C15 H6 Br N O3
• Calculated formula: C15 H6 Br N O3
• SMILES: Brc1c(O)c2C(=O)c3ccccc3C(=O)c2c(c1)C#N
• Title of publication: Observation of heavy atom effects in the development of water soluble caged 4-hydroxy-trans-2-nonenal
• Authors of publication: Jones, Paul B.; Brinson, Robert G.; Sarma, Saurav J.; Elkazaz, Salwa
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 22
• Pages of publication: 4204 - 4211
• a: 5.835 ± 0.003 Å
• b: 8.91 ± 0.004 Å
• c: 12.876 ± 0.005 Å
• α: 69.902 ± 0.006°
• β: 78.323 ± 0.007°
• γ: 80.933 ± 0.007°
• Cell volume: 612.8 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No