Information card for entry 1505541

Structure parameters

• Formula: C17 H21 N O5
• Calculated formula: C17 H21 N O5
• SMILES: N1(C(C(CCC1=O)C(=O)C)C(=O)OCC)c1ccc(cc1)OC
• Title of publication: Enol esters: versatile substrates for Mannich-type multicomponent reactions.
• Authors of publication: Isambert, Nicolas; Cruz, Montse; Arévalo, María José; Gómez, Elena; Lavilla, Rodolfo
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 21
• Pages of publication: 4199 - 4202
• a: 18.3891 ± 0.0003 Å
• b: 9.4372 ± 0.0001 Å
• c: 18.776 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3258.42 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0412
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No