Information card for entry 7102386

Structure parameters

• Common name: 3-Aza-2-ethyl-5-methoxycarbonyl-9,10,11- trimethoxybicyclo(5.4.0)undeca-1(7),2,5,8,10-pentaene
• Chemical name: 3-Aza-2-ethyl-5-methoxycarbonyl-9,10,11- trimethoxybicyclo[5.4.0]undeca-1(7),2,5,8,10- pentaene
• Formula: C17 H21 N O5
• Calculated formula: C17 H21 N O5
• SMILES: c12c(c(c(cc1C=C(CN=C2CC)C(=O)OC)OC)OC)OC
• Title of publication: A novel, tandem construction of C-N and C-C bonds: facile and one-pot transformation of the Baylis-Hillman adducts into 2-benzazepines.
• Authors of publication: Basavaiah, Deevi; Satyanarayana, Tummanapalli
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 1
• Pages of publication: 32 - 33
• a: 10.669 ± 0.006 Å
• b: 13.041 ± 0.008 Å
• c: 12.062 ± 0.009 Å
• α: 90°
• β: 93.18 ± 0.05°
• γ: 90°
• Cell volume: 1675.6 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1198
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1845
• Weighted residual factors for all reflections included in the refinement: 0.2709
• Goodness-of-fit parameter for all reflections included in the refinement: 0.854
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No