Information card for entry 7204185

Structure parameters

• Formula: C16 H21 N O4
• Calculated formula: C16 H21 N O4
• SMILES: N12C(=O)CC[C@@]1(C)c1cc(c(cc1C[C@H]2CO)OC)OC
• Title of publication: Stereoselective synthesis of the pyrroloisoquinoline ring system
• Authors of publication: Allin, Steven M.; James, Stella L.; Martin, William P.; Smith, Timothy A. D.; Elsegood, Mark R. J.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2001
• Journal issue: 22
• Pages of publication: 3029
• a: 10.5447 ± 0.001 Å
• b: 9.5411 ± 0.0009 Å
• c: 14.7057 ± 0.0013 Å
• α: 90°
• β: 94.006 ± 0.002°
• γ: 90°
• Cell volume: 1475.9 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0495
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No