Information card for entry 8105012

Structure parameters

• Formula: C27 H27 N3 O2
• Calculated formula: C27 H27 N3 O2
• SMILES: O=C1N(C(=O)c2c1cccc2)Cc1cc(ccc1)CCN1CCN(c2ccccc2)CC1
• Title of publication: Crystal structure of 2-(3-(2-(4-phenylpiperazin-1-yl)ethyl)benzyl)isoindoline-1,3-dione, C27H27N3O2
• Authors of publication: Feng, Aiqing; Lv, Bin
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 235
• Journal issue: 1
• Pages of publication: 49 - 51
• a: 6.9263 ± 0.0004 Å
• b: 10.0832 ± 0.0007 Å
• c: 17.3531 ± 0.001 Å
• α: 75.708 ± 0.005°
• β: 87.142 ± 0.005°
• γ: 74.935 ± 0.006°
• Cell volume: 1133.92 ± 0.13 ų
• Cell temperature: 289.36 ± 0.1 K
• Ambient diffraction temperature: 289.36 ± 0.1 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: 0.08
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1488
• Weighted residual factors for all reflections included in the refinement: 0.1661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0262
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No