Information card for entry 2012587

Structure parameters

• Chemical name: N-(2-Chlorobenzyl)-1,2,3,4-tetrahydroisoquinoline-1,3-dione
• Formula: C16 H12 Cl N O2
• Calculated formula: C16 H12 Cl N O2
• SMILES: Clc1c(cccc1)CN1C(=O)Cc2ccccc2C1=O
• 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: 7.7922 ± 0.0014 Å
• b: 21.538 ± 0.004 Å
• c: 24.351 ± 0.005 Å
• α: 90°
• β: 98.92 ± 0.02°
• γ: 90°
• Cell volume: 4037.4 ± 1.4 ų
• Cell temperature: 293 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: 0.093
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.174
• Weighted residual factors for all reflections included in the refinement: 0.2
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes