Information card for entry 7153472

Structure parameters

• Common name: 12b-Hydroxy-3-methoxy-5,12b-dihydro-6H-isoindolo(1,2- a)isoquinolin-8-one
• Chemical name: 12b-Hydroxy-3-methoxy-5,12b-dihydro-6H-isoindolo[1,2-a]isoquinolin-8-one
• Formula: C17 H15 N O3
• Calculated formula: C17 H15 N O3
• SMILES: OC12N(C(=O)c3c1cccc3)CCc1c2ccc(OC)c1
• Title of publication: An unusual reactivity of BBr(3): Accessing tetrahydroisoquinoline units from N-phenethylimides.
• Authors of publication: Selvakumar, Jayaraman; Makriyannis, Alexandros; Ramanathan, Chinnasamy Ramaraj
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 18
• Pages of publication: 4056 - 4058
• a: 11.6208 ± 0.0006 Å
• b: 16.2041 ± 0.0008 Å
• c: 7.1495 ± 0.0003 Å
• α: 90°
• β: 97.481 ± 0.003°
• γ: 90°
• Cell volume: 1334.82 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0844
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No