Information card for entry 4033090

Structure parameters

• Formula: C22 H19 N O3
• Calculated formula: C22 H19 N O3
• SMILES: O1[C@@]2(NC(=O)CC[C@@H]2c2c1c1c(c(OC)c2)cccc1)c1ccccc1.O1[C@]2(NC(=O)CC[C@H]2c2c1c1c(c(OC)c2)cccc1)c1ccccc1
• Title of publication: Interrupting Base-Mediated Benzofuran Ring Transformation with Michael Acceptors.
• Authors of publication: Srinivas, Kolluru; Sharma, Rashmi; Ramana, Chepuri V.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 18
• Pages of publication: 9816 - 9823
• a: 8.8777 ± 0.0002 Å
• b: 10.5133 ± 0.0003 Å
• c: 10.7419 ± 0.0003 Å
• α: 92.713 ± 0.001°
• β: 109.356 ± 0.001°
• γ: 114.653 ± 0.001°
• Cell volume: 839.32 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No