Information card for entry 1505464

Structure parameters

• Formula: C17 H19 N O5
• Calculated formula: C17 H19 N O5
• SMILES: O1N2O[C@@H](c3c([C@H]2[C@H]([C@@H]1OCC)C)c1c(oc3=O)cccc1)C.O1N2O[C@H](c3c([C@@H]2[C@@H]([C@H]1OCC)C)c1c(oc3=O)cccc1)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: 8.2199 ± 0.0006 Å
• b: 24.5947 ± 0.0017 Å
• c: 8.0807 ± 0.0006 Å
• α: 90°
• β: 111.629 ± 0.001°
• γ: 90°
• Cell volume: 1518.62 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0482
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No