Information card for entry 4034038

Structure parameters

• Formula: C16 H14 Cl N3 O2
• Calculated formula: C16 H14 Cl N3 O2
• SMILES: [C@@]12([C@H](CC(=O)C=C1)n1c(CO2)c(c2ccc(cc2)Cl)nn1)C.[C@]12([C@@H](CC(=O)C=C1)n1c(CO2)c(c2ccc(cc2)Cl)nn1)C
• Title of publication: Metal Free Domino β-Azidation/[3 + 2] Cycloaddition Reaction for the Synthesis of 1,2,3-Triazole-Fused Dihydrobenzoxazinones.
• Authors of publication: Donikela, Sangeetha; Mainkar, Prathama S.; Nayani, Kiranmai; Chandrasekhar, Srivari
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 16
• Pages of publication: 10546 - 10553
• a: 6.79503 ± 0.0001 Å
• b: 9.34296 ± 0.00015 Å
• c: 12.13842 ± 0.00019 Å
• α: 70.5234 ± 0.0005°
• β: 84.0295 ± 0.0005°
• γ: 84.7558 ± 0.0005°
• Cell volume: 721.255 ± 0.019 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No