Information card for entry 7102071

Structure parameters

• Formula: C17 H10 O3
• Calculated formula: C17 H10 O3
• SMILES: O=C1Oc2c(c3oc(cc13)c1ccccc1)cccc2
• Title of publication: One-pot synthesis of furocoumarins through cascade addition-cyclization-oxidation.
• Authors of publication: Cheng, Gang; Hu, Youhong
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 31
• Pages of publication: 3285 - 3287
• a: 12.695 ± 0.002 Å
• b: 7.0754 ± 0.0011 Å
• c: 14 ± 0.002 Å
• α: 90°
• β: 99.352 ± 0.003°
• γ: 90°
• Cell volume: 1240.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.105
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1379
• Weighted residual factors for all reflections included in the refinement: 0.1726
• Goodness-of-fit parameter for all reflections included in the refinement: 0.873
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No