Information card for entry 1543630

Structure parameters

• Formula: C47 H42 Br N3 O6
• Calculated formula: C47 H42 Br N3 O6
• SMILES: Brc1ccc2N(C(=O)[C@@]3(N(C(=O)c4c(n(c5c4cccc5)C(=O)OC(C)(C)C)C3)C(=O)OC(C)(C)C)c2c1)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: N-Heterocyclic Carbene Catalyzed [4 + 2] Annulation Reactions with in Situ Generated Heterocyclic ortho-Quinodimethanes.
• Authors of publication: Xu, Jianfeng; Yuan, Shiru; Miao, Maozhong
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 15
• Pages of publication: 3822 - 3825
• a: 14.3087 ± 0.0006 Å
• b: 15.226 ± 0.0008 Å
• c: 18.5087 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4032.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• 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: 0.056
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No