Information card for entry 4038148

Structure parameters

• Common name: 19070z
• Formula: C21 H15 N O6
• Calculated formula: C21 H15 N O6
• SMILES: O1c2ccccc2c2c(C1=O)c(c(o2)CCC(=O)C)c1ccc(cc1)N(=O)=O
• Title of publication: Diels-Alder/Ene Reactivities of 2-(1´-Cycloalkenyl)thiophenes and 2-(1´-Cycloalkenyl)benzo[b]thiophenes with N-Phenylmaleimides: Role of Cycloalkene Ring Size on Benzothiophene and Dibenzothiophene Product Distributions.
• Authors of publication: Noland, Wayland E.; Kumar, Honnaiah Vijay; Reddi, Yernaidu; Cramer, Christopher J.; Novikov, Alexei V.; Kim, Hyejin; Zhu, Yumeng; Chin, Yoke Ching; Zhou, Yuqi; Radakovic, Predrag; Uprety, Anjola; Xie, Jun; Flick, Grant C.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 18.904 ± 0.0008 Å
• b: 7.2383 ± 0.0003 Å
• c: 25.7728 ± 0.0011 Å
• α: 90°
• β: 96.279 ± 0.002°
• γ: 90°
• Cell volume: 3505.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No