Information card for entry 2220212

Structure parameters

• Chemical name: 5-Phenyl-7,8-dihydro-1,3-dioxano[4,5-g]isoquinoline
• Formula: C16 H13 N O2
• Calculated formula: C16 H13 N O2
• SMILES: O1c2c(OC1)cc1C(=NCCc1c2)c1ccccc1
• Title of publication: 5-Phenyl-7,8-dihydro-1,3-dioxano[4,5-<i>g</i>]isoquinoline
• Authors of publication: Li, Jiu-Ming; Liang, Dong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2272
• a: 8.5005 ± 0.0017 Å
• b: 8.5297 ± 0.0017 Å
• c: 10.143 ± 0.002 Å
• α: 109.07 ± 0.03°
• β: 109.44 ± 0.02°
• γ: 99.7 ± 0.03°
• Cell volume: 622.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0767
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes