Information card for entry 2012588

Structure parameters

• Chemical name: N-(2-Bromo-4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-1,3-dione
• Formula: C16 H12 Br N O2
• Calculated formula: C16 H12 Br N O2
• SMILES: Brc1c(N2C(=O)Cc3ccccc3C2=O)ccc(c1)C
• Title of publication: Three tetrahydroisoquinolinedione derivatives
• Authors of publication: Subbiah Pandi, A.; Rajakannan, V.; Velmurugan, D.; Parvez, Masood; Kim, Moon-Jib; Senthilvelan, A.; Narasinga Rao, S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 3
• Pages of publication: o164 - o167
• a: 15.847 ± 0.002 Å
• b: 7.919 ± 0.0007 Å
• c: 11.0602 ± 0.0011 Å
• α: 90°
• β: 94.75 ± 0.009°
• γ: 90°
• Cell volume: 1383.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.068
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes