Information card for entry 4023473

Structure parameters

• Formula: C19 H15 N3 O3
• Calculated formula: C19 H15 N3 O3
• SMILES: Oc1c(n(c(c1)C(=O)OC)C)c1c(c2c(nc1C=C)cccc2)C#N
• Title of publication: Synthesis and Reactivity of a Novel Class of Long-Lived Ammonium Ylides: Derivatives of Benzo[b]pyrrolo[2,1-f][1.6]naphthyridine
• Authors of publication: Leonid G. Voskressensky; Ilya V. Vorobiev; Tatyana N. Borisova; Alexey V. Varlamov
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 4596 - 4601
• a: 7.863 ± 0.004 Å
• b: 25.147 ± 0.012 Å
• c: 16.643 ± 0.008 Å
• α: 90°
• β: 90.72 ± 0.03°
• γ: 90°
• Cell volume: 3290.6 ± 2.7 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2847
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections: 0.2623
• Weighted residual factors for significantly intense reflections: 0.1703
• Goodness-of-fit parameter for all reflections: 1
• Goodness-of-fit parameter for significantly intense reflections: 1.898
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No