Information card for entry 4025238

Structure parameters

• Formula: C10 H13 N O4
• Calculated formula: C10 H13 N O4
• SMILES: Oc1cc2C[C@@]([NH3+])(Cc2cc1)C(=O)[O-].O
• 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: 7.1895 ± 0.0002 Å
• b: 6.1491 ± 0.0002 Å
• c: 11.6112 ± 0.0004 Å
• α: 90°
• β: 106.281 ± 0.001°
• γ: 90°
• Cell volume: 492.73 ± 0.03 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.03
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No