Information card for entry 4023721

Structure parameters

• Formula: C17 H20 Br N O7
• Calculated formula: C17 H20 Br N O7
• SMILES: Brc1ccc(C(=O)N2[C@H](C[C@]3(O)[C@H](O)[C@H](O)[C@@H](O)C[C@H]23)C(=O)OC)cc1.Brc1ccc(C(=O)N2[C@@H](C[C@@]3(O)[C@@H](O)[C@@H](O)[C@H](O)C[C@@H]23)C(=O)OC)cc1
• 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: 16.5665 ± 0.0014 Å
• b: 5.8536 ± 0.0005 Å
• c: 35.113 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3405.1 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0984
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1386
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No