Information card for entry 2238458

Structure parameters

• Chemical name: 2-(Benzyloxy)isoquinoline-1,3(2<i>H</i>,4<i>H</i>)-dione
• Formula: C16 H13 N O3
• Calculated formula: C16 H13 N O3
• SMILES: O=C1Cc2ccccc2C(=O)N1OCc1ccccc1
• Title of publication: 2-(Benzyloxy)isoquinoline-1,3(2<i>H</i>,4<i>H</i>)-dione
• Authors of publication: Ishikawa, Yoshinobu; Matsuo, Soichiro
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 8
• Pages of publication: o1311
• a: 7.677 ± 0.004 Å
• b: 12.003 ± 0.01 Å
• c: 13.885 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1279.5 ± 1.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.2119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes