Information card for entry 4032711

Structure parameters

• Formula: C22 H15 N O
• Calculated formula: C22 H15 N O
• SMILES: O=C(c1c(cccc1)C#N)C=C(c1ccccc1)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: 15.8397 ± 0.0012 Å
• b: 12.254 ± 0.0009 Å
• c: 8.6865 ± 0.0005 Å
• α: 90°
• β: 99.967 ± 0.006°
• γ: 90°
• Cell volume: 1660.6 ± 0.2 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 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: 0.0616
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No