Information card for entry 7223455

Structure parameters

• Chemical name: XEBOCA
• Formula: C19 H28 N2 O4
• Calculated formula: C19 H28 N2 O4
• SMILES: n1c2c(ccc1)CC[C@@H]2OC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
• Title of publication: Enantiopure synthesis of 7-(1-pyrindanyl)propargyl ethers as rasagiline analogues via chemical or enzymatic resolution of 1-pyrindan-7-ol
• Authors of publication: Sousa, Carlos A. D.; Sampaio-Dias, Ivo E.; Rizzo-Aguiar, Fabio; Garcia-Mera, Xerardo; Rodríguez-Borges, José E.
• Journal of publication: RSC Adv.
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 126
• Pages of publication: 104509
• a: 11.1067 ± 0.0005 Å
• b: 8.7283 ± 0.0003 Å
• c: 11.1168 ± 0.0005 Å
• α: 90°
• β: 113.959 ± 0.002°
• γ: 90°
• Cell volume: 984.83 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0464
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No