Information card for entry 4038149

Structure parameters

• Common name: 19091z
• Formula: C30 H24 Br2 N2 O4 S
• Calculated formula: C30 H24 Br2 N2 O4 S
• SMILES: s1c2c(cc1)[C@@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]1[C@@H]1CCCC[C@]21[C@@H]1C(=O)N(C(=O)C1)c1ccc(Br)cc1
• 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: 7.6871 ± 0.0017 Å
• b: 13.649 ± 0.003 Å
• c: 25.234 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2647.6 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0669
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.1459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No