Information card for entry 1546218

Structure parameters

• Formula: C23 H15 N3 O2
• Calculated formula: C23 H15 N3 O2
• SMILES: c12c(c3ccccc3)nnn2c2c(C(=O)OC(=C1)c1ccccc1)cccc2
• Title of publication: Silver(I)-Catalyzed Regioselective Synthesis of Triazole Fused-1,5-Benzoxazocinones.
• Authors of publication: Barve, Indrajeet J.; Thikekar, Tushar Ulhas; Sun, Chung-Ming
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 9
• Pages of publication: 2370 - 2373
• a: 21.6276 ± 0.0014 Å
• b: 21.6276 ± 0.0014 Å
• c: 8.1936 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3832.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.1274
• Residual factor for significantly intense reflections: 0.0981
• Weighted residual factors for significantly intense reflections: 0.2457
• Weighted residual factors for all reflections included in the refinement: 0.2641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No