Information card for entry 2022298

Structure parameters

• Chemical name: Methyl 4-amino-3-phenylisothiazole-5-carboxylate
• Formula: C11 H10 N2 O2 S
• Calculated formula: C11 H10 N2 O2 S
• SMILES: s1nc(c(N)c1C(=O)OC)c1ccccc1
• Title of publication: Polymorphism of methyl 4-amino-3-phenylisothiazole-5-carboxylate: an experimental and theoretical study
• Authors of publication: Shishkina, Svitlana V.; Konovalova, Irina S.; Kovalenko, Sergiy M.; Kravchenko, Dmitriy V.; Bunyatyan, Natalya D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 1
• Pages of publication: 40 - 48
• a: 6.921 ± 0.0009 Å
• b: 7.2371 ± 0.0017 Å
• c: 42.396 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2123.5 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.09
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes