Information card for entry 1556105

Structure parameters

• Formula: C13 H14 N2 O3
• Calculated formula: C13 H14 N2 O3
• SMILES: N1C(=O)[C@H]2c3ccccc3C[C@@H](C1)N2C(=O)OC
• Title of publication: New strategy for the synthesis of tetrahydroisoquinoline alkaloids.
• Authors of publication: Magnus, Philip; Matthews, Kenneth S.; Lynch, Vince
• Journal of publication: Organic letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 12
• Pages of publication: 2181 - 2184
• a: 7.572 ± 0.0003 Å
• b: 10.031 ± 0.0005 Å
• c: 15.754 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1196.59 ± 0.1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0696
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No