Information card for entry 4035470

Structure parameters

• Formula: C33 H28 N2 O3
• Calculated formula: C33 H27 N2 O3
• SMILES: O1[C@]2(c3ccccc3)C[C@@H]([C@]3(c4ccccc4N(C3=O)C)c3c2[nH]c2ccccc32)c2c1cccc2.O.C(O)C
• Title of publication: Diastereoselective Construction of Indole-Bridged Chroman Spirooxindoles through a TfOH-Catalyzed Michael Addition-Inspired Cascade Reaction.
• Authors of publication: Guo, Jiaomei; Bai, Xuguan; Wang, Qilin; Bu, Zhanwei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 7
• Pages of publication: 3679 - 3687
• a: 9.8978 ± 0.0006 Å
• b: 10.2382 ± 0.0007 Å
• c: 14.8927 ± 0.001 Å
• α: 70.864 ± 0.001°
• β: 81.893 ± 0.001°
• γ: 62.465 ± 0.001°
• Cell volume: 1264.17 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1411
• Weighted residual factors for all reflections included in the refinement: 0.1474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No