Information card for entry 7213522

Structure parameters

• Formula: C9 H12 N2 O4
• Calculated formula: C9 H12 N2 O4
• SMILES: O1C(C)(C)OC(=O)C(=C2NCCN2)C1=O
• 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: 5.392 ± 0.0005 Å
• b: 9.303 ± 0.0005 Å
• c: 10.441 ± 0.001 Å
• α: 99.628 ± 0.006°
• β: 94.446 ± 0.008°
• γ: 104.09 ± 0.006°
• Cell volume: 496.98 ± 0.07 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 507 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1006
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No