Information card for entry 4133235

Structure parameters

• Common name: C12H13N2O4S
• Formula: C13 H16 Cl2 N2 O4 S
• Calculated formula: C13 H16 Cl2 N2 O4 S
• SMILES: S1[C@H]2C[C@@H](O[C@@H]2CCC1=O)N1C=C(C(=O)NC1=O)C.C(Cl)Cl
• Title of publication: Dynamic and Responsive DNA-like Polymers.
• Authors of publication: Mavila, Sudheendran; Worrell, Brady T.; Culver, Heidi R.; Goldman, Trevor M.; Wang, Chen; Lim, Chern-Hooi; Domaille, Dylan W.; Pattanayak, Sankha; McBride, Matthew K.; Musgrave, Charles B.; Bowman, Christopher N.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 42
• Pages of publication: 13594 - 13598
• a: 5.551 ± 0.0003 Å
• b: 10.2724 ± 0.0005 Å
• c: 27.7122 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1580.21 ± 0.14 ų
• Cell temperature: 146 ± 2 K
• Ambient diffraction temperature: 146 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0958
• 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: No