Information card for entry 4029424

Structure parameters

• Formula: C11 H9 Br O2
• Calculated formula: C11 H9 Br O2
• SMILES: Brc1cc2c(=O)oc(CC)cc2cc1
• Title of publication: Allenylphosphine oxides as simple scaffolds for phosphinoylindoles and phosphinoylisocoumarins.
• Authors of publication: Gangadhararao, G.; Kotikalapudi, Ramesh; Nagarjuna Reddy, M.; Swamy, K. C. Kumara
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2014
• Journal volume: 10
• Pages of publication: 996 - 1005
• a: 7.9413 ± 0.0019 Å
• b: 7.9674 ± 0.0019 Å
• c: 9.746 ± 0.002 Å
• α: 66.05 ± 0.02°
• β: 79.379 ± 0.019°
• γ: 62.93 ± 0.02°
• Cell volume: 501.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No