Information card for entry 2006417

Structure parameters

• Chemical name: 2,3-Dihydro-3-phenyl-1H-isoindol-1-one
• Formula: C14 H11 N O
• Calculated formula: C14 H11 N O
• SMILES: C1(=O)NC(c2ccccc12)c1ccccc1
• Title of publication: 2,3-Dihydro-3-phenyl-1<i>H</i>-isoindol-1-one at 220K
• Authors of publication: McNab, Hamish; Parsons, Simon; Shannon, David A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 8
• Pages of publication: 1098 - 1099
• a: 16.382 ± 0.0008 Å
• b: 6.1648 ± 0.0006 Å
• c: 21.6676 ± 0.0012 Å
• α: 90°
• β: 104.835 ± 0.003°
• γ: 90°
• Cell volume: 2115.3 ± 0.3 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for all reflections: 0.0944
• Weighted residual factors for significantly intense reflections: 0.0893
• Goodness-of-fit parameter for all reflections: 1.048
• Goodness-of-fit parameter for significantly intense reflections: 1.129
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No