Information card for entry 4032713

Structure parameters

• Formula: C22 H15 N O
• Calculated formula: C22 H15 N O
• SMILES: O=C1NC2(c3ccccc13)c1ccccc1C(=C2)c1ccccc1
• Title of publication: Preparation of Spiro[indene-1,1'-isoindolin]-3'-ones via Sulfuric Acid-Promoted Cascade Cyclization.
• Authors of publication: Sun, Lang; Liu, Peng; Wang, Jing; Lu, Ping; Wang, Yanguang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 16
• Pages of publication: 8407 - 8418
• a: 8.8756 ± 0.0007 Å
• b: 19.3954 ± 0.0011 Å
• c: 10.7433 ± 0.0007 Å
• α: 90°
• β: 94.89 ± 0.007°
• γ: 90°
• Cell volume: 1842.7 ± 0.2 ų
• Cell temperature: 171.4 K
• Ambient diffraction temperature: 171.4 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0744
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1623
• Weighted residual factors for all reflections included in the refinement: 0.1789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No