Information card for entry 7102387

Structure parameters

• Common name: 3-Aza-2-ethyl-5-methoxycarbonyl-9,10- methylenedioxybicyclo(5.4.0)undeca-1(7),2,5,8,10-pentaene
• Chemical name: 3-Aza-2-ethyl-5-methoxycarbonyl-9,10- methylenedioxybicyclo[5.4.0]undeca- 1(7),2,5,8,10-pentaene
• Formula: C15 H15 N O4
• Calculated formula: C15 H15 N O4
• SMILES: N1=C(c2c(C=C(C(=O)OC)C1)cc1OCOc1c2)CC
• 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: 8.096 ± 0.005 Å
• b: 16.436 ± 0.008 Å
• c: 10.159 ± 0.008 Å
• α: 90°
• β: 98.73 ± 0.05°
• γ: 90°
• Cell volume: 1336.1 ± 1.5 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: 0.0795
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No