Information card for entry 7155561

Structure parameters

• Formula: C19 H13 N O3
• Calculated formula: C19 H13 N O3
• SMILES: O=C1c2ccccc2C[C@]21[C@H](C#N)[C@@H]2c1cc2OCOc2cc1.O=C1c2ccccc2C[C@@]21[C@@H](C#N)[C@H]2c1cc2OCOc2cc1
• Title of publication: Synthesis of fused cyanopyrroles and spirocyclopropanes via addition of N-ylides to chalconimines.
• Authors of publication: Midya, Siba Prasad; Gopi, Elumalai; Satam, Nishikant; Namboothiri, Irishi N. N.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 17
• Pages of publication: 3616 - 3627
• a: 9.35 ± 0.004 Å
• b: 8.514 ± 0.003 Å
• c: 18.643 ± 0.007 Å
• α: 90°
• β: 103.789 ± 0.018°
• γ: 90°
• Cell volume: 1441.3 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0928
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1503
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No