Information card for entry 4035442

Structure parameters

• Formula: C18 H13 Cl N2 O3
• Calculated formula: C18 H13 Cl N2 O3
• SMILES: Clc1ccc2C(=O)C(Nc2c1)(c1c[nH]c2c1cccc2)C(=O)OC
• Title of publication: Dual Catalytic Synthesis of Antiviral Compounds Based on Metallocarbene-Azide Cascade Chemistry.
• Authors of publication: Atienza, Bren Jordan P.; Jensen, Lionel D.; Noton, Sarah L.; Ansalem, Anil Kumar Victoria; Hobman, Tom; Fearns, Rachel; Marchant, David J.; West, F. G.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 13
• Pages of publication: 6829 - 6842
• a: 12.1387 ± 0.0002 Å
• b: 8.0853 ± 0.0002 Å
• c: 15.9792 ± 0.0003 Å
• α: 90°
• β: 98.1986 ± 0.0006°
• γ: 90°
• Cell volume: 1552.25 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0312
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No