Information card for entry 1505465

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: 10.4432 ± 0.0014 Å
• b: 10.3372 ± 0.0014 Å
• c: 13.1172 ± 0.0017 Å
• α: 90°
• β: 97.524 ± 0.002°
• γ: 90°
• Cell volume: 1403.9 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No