Information card for entry 1517815

Structure parameters

• Formula: C30 H29 Cl N2 O7 S
• Calculated formula: C30 H29 Cl N2 O7 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)N1C(=O)[C@@H]2[C@@H](NC(C(=O)OCC)(C(=O)OCC)[C@H]2c2c(Cl)cccc2)c2c1cccc2
• Title of publication: Highly Stereoselective Synthesis of Functionalized Pyrrolo[3,2-c]quinolines via N-Heterocyclic Carbene Catalyzed Cascade Sequence.
• Authors of publication: Yang, Yu-Jie; Zhang, Hai-Rui; Zhu, Shi-Ya; Zhu, Ping; Hui, Xin-Ping
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 19
• Pages of publication: 5048 - 5051
• a: 11.9525 ± 0.0006 Å
• b: 7.8235 ± 0.0005 Å
• c: 16.048 ± 0.001 Å
• α: 90°
• β: 108.111 ± 0.007°
• γ: 90°
• Cell volume: 1426.31 ± 0.16 ų
• Cell temperature: 294.29 ± 0.1 K
• Ambient diffraction temperature: 294.29 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No