Information card for entry 4033881

Structure parameters

• Formula: C28 H20 Cl N3 O3
• Calculated formula: C28 H20 Cl N3 O3
• SMILES: Clc1ccc(c2c(/N=N/c3c(O)ccc4c3cccc4)[nH]c(c2C(=O)OC)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: 25.7343 ± 0.001 Å
• b: 7.6126 ± 0.0002 Å
• c: 27.7175 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5430 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0841
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1528
• Weighted residual factors for all reflections included in the refinement: 0.1637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No