Information card for entry 4033883

Structure parameters

• Formula: C18 H13 Cl N2 O2
• Calculated formula: C18 H13 Cl N2 O2
• SMILES: Clc1ccc(C(C#N)c2c(noc2OC)c2ccccc2)cc1
• Title of publication: Isoxazole Strategy for the Synthesis of α-Aminopyrrole Derivatives.
• Authors of publication: Galenko, Ekaterina E.; Linnik, Stanislav A.; Khoroshilova, Olesya V.; Novikov, Mikhail S.; Khlebnikov, Alexander F.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 17
• Pages of publication: 11275 - 11285
• a: 9.214 ± 0.0002 Å
• b: 9.26 ± 0.0001 Å
• c: 9.6732 ± 0.0002 Å
• α: 109.196 ± 0.002°
• β: 95.169 ± 0.002°
• γ: 96.044 ± 0.001°
• Cell volume: 768.25 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0395
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No