Information card for entry 1505466

Structure parameters

• Formula: C15 H14 Br N O4
• Calculated formula: C15 H14 Br N O4
• SMILES: BrC[C@@H]1ON2O[C@H](c3c(=O)oc4ccccc4c3[C@@H]2C1)C.BrC[C@H]1ON2O[C@@H](c3c(=O)oc4ccccc4c3[C@H]2C1)C
• Title of publication: Phosphine-catalyzed synthesis of highly functionalized coumarins.
• Authors of publication: Henry, Christopher E.; Kwon, Ohyun
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 16
• Pages of publication: 3069 - 3072
• a: 9.907 ± 0.003 Å
• b: 16.144 ± 0.006 Å
• c: 17.827 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2851.2 ± 1.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0783
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0658
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No