Information card for entry 4023474

Structure parameters

• Formula: C17 H15 N3 O2
• Calculated formula: C17 H15 N3 O2
• SMILES: [O-]C1=C2[N+](C=C1)(CCc1nc3ccccc3c(c21)C#N)C.O
• 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: 7.339 ± 0.0015 Å
• b: 13.311 ± 0.003 Å
• c: 14.787 ± 0.003 Å
• α: 90°
• β: 101.39 ± 0.03°
• γ: 90°
• Cell volume: 1416.1 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1418
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No