Information card for entry 7155863

Structure parameters

• Formula: C20 H15 Cl2 N O3 S
• Calculated formula: C20 H15 Cl2 N O3 S
• SMILES: s1c(c(C(=O)OCC)c(C(=O)c2ccc(Cl)cc2)c1c1cccc(Cl)c1)N
• Title of publication: DBU-mediated [4 + 1] Annulations of Donor-Acceptor Cyclopropanes with Carbon disulfide or Thiourea for Synthesis of 2-Aminothiophene-3-carboxylates
• Authors of publication: Su, Zhenjie; Qian, Siran; Xue, Shuwen; Wang, Cunde
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 8.1715 ± 0.0006 Å
• b: 9.5381 ± 0.0007 Å
• c: 13.8371 ± 0.001 Å
• α: 74.718 ± 0.002°
• β: 78.453 ± 0.002°
• γ: 70.74 ± 0.002°
• Cell volume: 974.49 ± 0.12 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1309
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No