Information card for entry 4033585

Structure parameters

• Formula: C20 H17 N O8
• Calculated formula: C20 H17 N O8
• SMILES: CC1(C)OC(=O)C(=C2c3c(C(=C4C(=O)OC(C)(C)OC4=O)N2)cccc3)C(=O)O1
• Title of publication: 1,3-Diylideneisoindolines: Synthesis, Structure, Redox, and Optical Properties.
• Authors of publication: Zatsikha, Yuriy V.; Schrage, Briana R.; Meyer, Julia; Nemykin, Victor N.; Ziegler, Christopher J.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 10
• Pages of publication: 6217 - 6222
• a: 6.6482 ± 0.0002 Å
• b: 12.1779 ± 0.0003 Å
• c: 12.733 ± 0.0003 Å
• α: 62.607 ± 0.001°
• β: 75.839 ± 0.002°
• γ: 88.593 ± 0.002°
• Cell volume: 882.82 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0577
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No