Information card for entry 4025237

Structure parameters

• Formula: C29 H30 Br N3 O4 S
• Calculated formula: C29 H30 Br N3 O4 S
• SMILES: Brc1cc2C[C@](NC(=O)[C@@H](NC(=S)Nc3ccccc3)Cc3ccccc3)(Cc2cc1OC)C(=O)OCC
• Title of publication: Synthesis of the Conformationally Constrained Tyrosine Analogues, (R)- and (S)-5-Hydroxy-2-aminoindan-2-carboxylic Acids
• Authors of publication: Francis N. Murigi; Gary S. Nichol; Eugene A. Mash
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 1293 - 1296
• a: 10.2029 ± 0.0002 Å
• b: 10.3818 ± 0.0002 Å
• c: 25.7025 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2722.52 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.196
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No