Information card for entry 1513411

Structure parameters

• Formula: C24 H18 N4 O2
• Calculated formula: C24 H18 N4 O2
• SMILES: o1c(C2c3n(ccc3)c3ccccc3n3nnc(c23)c2ccc(OC)cc2)ccc1
• Title of publication: Tandem C-2 Functionalization-Intramolecular Azide-Alkyne 1,3-Dipolar Cycloaddition Reaction: A Convenient Route to Highly Diversified 9H-Benzo[b]pyrrolo[1,2-g][1,2,3]triazolo[1,5-d][1,4]diazepines.
• Authors of publication: Hussain, Mohd Kamil; Ansari, Mohd Imran; Kant, Ruchir; Hajela, Kanchan
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 2
• Pages of publication: 560 - 563
• a: 8.592 ± 0.003 Å
• b: 12.624 ± 0.005 Å
• c: 17.8 ± 0.007 Å
• α: 90°
• β: 90.542 ± 0.007°
• γ: 90°
• Cell volume: 1930.6 ± 1.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.089
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1626
• Weighted residual factors for all reflections included in the refinement: 0.1897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No