Information card for entry 1503422

Structure parameters

• Chemical name: 3-(cyclohexylamino)-4-[(2,2-dimethoxy-2-phenyethyl)amino]-1H-iso chromen-1-one
• Formula: C25 H30 N2 O4
• Calculated formula: C25 H30 N2 O4
• SMILES: N(c1oc(=O)c2ccccc2c1NCC(OC)(OC)c1ccccc1)C1CCCCC1
• Title of publication: Isolation of ugi four-component condensation primary adducts: a straightforward route to isocoumarins.
• Authors of publication: Faggi, Cristina; García-Valverde, María; Marcaccini, Stefano; Menchi, Gloria
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 4
• Pages of publication: 788 - 791
• a: 25.455 ± 0.001 Å
• b: 11.706 ± 0.001 Å
• c: 15.9 ± 0.001 Å
• α: 90°
• β: 108.646 ± 0.003°
• γ: 90°
• Cell volume: 4489.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.111
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 0.85
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No