Information card for entry 7117446

Structure parameters

• Formula: C22 H18 O3
• Calculated formula: C22 H18 O3
• SMILES: O(c1ccc(cc1)c1oc2c(c1c1ccc(OC)cc1)cccc2)C
• Title of publication: A one-pot domino C-H, C-C activation in coumarins: a fast track to 2,3-diaryl benzo[b]furans.
• Authors of publication: Khoobi, Mehdi; Molaverdi, Fatemeh; Jafarpour, Farnaz; Abbasnia, Masoumeh; Kubicki, Maciej; Shafiee, Abbas
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 58
• Pages of publication: 11713 - 11716
• a: 8.6642 ± 0.0002 Å
• b: 20.3575 ± 0.0003 Å
• c: 10.1977 ± 0.0002 Å
• α: 90°
• β: 115.123 ± 0.003°
• γ: 90°
• Cell volume: 1628.53 ± 0.07 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0388
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No