Information card for entry 7204184

Structure parameters

• Formula: C14 H17 N O2
• Calculated formula: C14 H17 N O2
• SMILES: N12C(=O)CC[C@@]1(C)c1ccccc1C[C@H]2CO
• 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: 7.715 ± 0.0006 Å
• b: 8.0282 ± 0.0006 Å
• c: 10.0287 ± 0.0008 Å
• α: 90°
• β: 109.876 ± 0.002°
• γ: 90°
• Cell volume: 584.15 ± 0.08 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: 0.031
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No