Information card for entry 4035538

Structure parameters

• Formula: C23 H19 N O3
• Calculated formula: C23 H19 N O3
• SMILES: O=C1N(C(=O)[C@H]2[C@@H]1[C@@]1(O[C@]2(c2c1cccc2)C(=C=C)C)C)c1ccccc1.O=C1N(C(=O)[C@@H]2[C@H]1[C@]1(O[C@@]2(c2c1cccc2)C(=C=C)C)C)c1ccccc1
• Title of publication: The Divergent Cascade Reactions of Arylalkynols with Homopropargylic Amines or Electron-Deficient Olefins: Access to the Spiro-Isobenzofuran- b-pyrroloquinolines or Bridged-Isobenzofuran Polycycles.
• Authors of publication: Wang, Lun; Liu, Lingyan; Chang, Weixing; Li, Jing
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 15
• Pages of publication: 7799 - 7813
• a: 11.9891 ± 0.0002 Å
• b: 18.6415 ± 0.0003 Å
• c: 8.07137 ± 0.00018 Å
• α: 90°
• β: 100.274 ± 0.002°
• γ: 90°
• Cell volume: 1774.99 ± 0.06 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 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: 0.042
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No