Information card for entry 7213526

Structure parameters

• Formula: C14 H15 N O4 S
• Calculated formula: C14 H15 N O4 S
• SMILES: C1(C)(C)OC(=O)C(C(=O)O1)=C(Nc1ccccc1)SC
• Title of publication: Twisting and planarization in push‒pull ethylenesElectronic supplementary information (ESI) available: tables of X-ray crystallographic bond lengths and angles of compounds 8‒19 (including selected torsional angles and hydrogen bonds), X-ray crystal structures of compounds 10, 11, 13, 16, and 18 (Figs. S1‒S5) and packing diagrams for 17·H2O and 19·H2O (Figs. S6‒S7). See http://www.rsc.org/suppdata/p2/b1/b109624a/
• Authors of publication: Bernhardt, Paul V.; Koch, Rainer; Moloney, Daniel W. J.; Shtaiwi, Majed; Wentrup, Curt
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2002
• Journal issue: 3
• Pages of publication: 515
• a: 13.85 ± 0.004 Å
• b: 5.4148 ± 0.0005 Å
• c: 18.675 ± 0.007 Å
• α: 90°
• β: 91.85 ± 0.02°
• γ: 90°
• Cell volume: 1399.8 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No