Information card for entry 2209093

Structure parameters

• Chemical name: 1-Hydroxy-6,7-dimethoxy-8-nitro-1,2,3,4-tetrahydroisoquinoline
• Formula: C11 H14 N2 O5
• Calculated formula: C11 H14 N2 O5
• SMILES: O=N(=O)c1c2c(cc(OC)c1OC)CCNC2O
• Title of publication: 1-Hydroxy-6,7-dimethoxy-8-nitro-1,2,3,4-tetrahydroisoquinoline
• Authors of publication: Roqué-Rosell, Nuria; Cironi, Pablo; Solans, Xavier; Albericio, Fernando; Álvarez, Mercedes
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2285 - o2287
• a: 8.587 ± 0.007 Å
• b: 8.636 ± 0.005 Å
• c: 8.746 ± 0.014 Å
• α: 80.04 ± 0.09°
• β: 64.67 ± 0.08°
• γ: 85.18 ± 0.06°
• Cell volume: 577.4 ± 1.2 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: 0.0699
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes