Information card for entry 7160099

Structure parameters

• Formula: C16 H18 N2 O2
• Calculated formula: C16 H18 N2 O2
• Title of publication: New routes towards azomethine ylide generation from prolines to synthesize diverse N-heterocycles: a DFT supported endo-selective mechanism
• Authors of publication: Laha, Radha M.; Aich, Shobhon; Sarkar, Ankan Kumar; Dutta, Tanmoy; Ghosh, Narendra Nath; Khamarui, Saikat; Maiti, Dilip K.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 36
• Pages of publication: 7411 - 7424
• a: 7.827 ± 0.004 Å
• b: 10.029 ± 0.004 Å
• c: 17.446 ± 0.008 Å
• α: 89.147 ± 0.006°
• β: 87.469 ± 0.006°
• γ: 82.695 ± 0.006°
• Cell volume: 1357 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0744
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No