Information card for entry 1551728

Structure parameters

• Formula: C27 H27 N3 O2
• Calculated formula: C27 H27 N3 O2
• SMILES: c1ccccc1CN1CCN(CC1)Cc1c(=O)oc2ccccc2c1Nc1ccccc1
• Title of publication: Synthesis and Crystal Structure Study of 4-Anilino-3-[(4-benzylpiperazin-1-yl)-methyl]-2H-chromen-2-one
• Authors of publication: NEETHA, S.; JOSHIPURA, D. N.; SRIDHAR, M. A.; PRASAD, J. Shashidhara; SHAH, Anamik
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2011
• Journal volume: 27
• Pages of publication: 1
• a: 27.799 ± 0.0013 Å
• b: 27.799 Å
• c: 12.18 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9412.5 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1007
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.2093
• Weighted residual factors for all reflections included in the refinement: 0.2491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No