Information card for entry 4023720

Structure parameters

• Formula: C17 H29 N O6
• Calculated formula: C17 H29 N O6
• SMILES: O[C@]12C[C@H](N([C@@H]2C[C@H](O)[C@H](O)[C@@H]1O)CC1CCCCC1)C(=O)OC
• Title of publication: Synthesis of Hydroxylated Bicyclic Amino Acids from L-Tyrosine: Octahydro-1H-indole Carboxylates
• Authors of publication: Joshua G. Pierce; Dhanalakshmi Kasi; Makoto Fushimi; Anthony Cuzzupe; Peter Wipf
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 7807 - 7810
• a: 7.6126 ± 0.0013 Å
• b: 5.4946 ± 0.0009 Å
• c: 21.26 ± 0.004 Å
• α: 90°
• β: 94.298 ± 0.004°
• γ: 90°
• Cell volume: 886.8 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0942
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1418
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No