Information card for entry 4032918

Structure parameters

• Common name: amcterbutilo
• Formula: C27 H30 N2 O4
• Calculated formula: C27 H30 N2 O4
• SMILES: C1(=O)[C@@H]2[C@@H]3c4ccccc4C[C@H](c4ccc(cc4)C(C)(C)C)N3[C@@H]([C@@H]2C(=O)N1C)C(=O)OC
• Title of publication: Catalytic Asymmetric 1,3-Dipolar Cycloaddition/Hydroamination Sequence: Expeditious Access to Enantioenriched Pyrroloisoquinoline Derivatives.
• Authors of publication: Molina, Alba; Pascual-Escudero, Ana; Adrio, Javier; Carretero, Juan C.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 20
• Pages of publication: 11238 - 11246
• a: 10.136 ± 0.01 Å
• b: 6.549 ± 0.007 Å
• c: 17.967 ± 0.018 Å
• α: 90°
• β: 92.66 ± 0.06°
• γ: 90°
• Cell volume: 1191 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1633
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.1536
• Weighted residual factors for all reflections included in the refinement: 0.1957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No