Information card for entry 4023472

Structure parameters

• Formula: C20 H15 N3 O4
• Calculated formula: C20 H15 N3 O4
• SMILES: O(c1cc(n2CCc3nc4ccccc4c(c3c12)C#N)C(=O)OC)C(=O)C
• 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: 12.3267 ± 0.0009 Å
• b: 7.3356 ± 0.0006 Å
• c: 36.777 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3325.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1032
• Residual factor for significantly intense reflections: 0.0878
• Weighted residual factors for significantly intense reflections: 0.1735
• Weighted residual factors for all reflections included in the refinement: 0.1827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No