Information card for entry 1502394

Structure parameters

• Formula: C27 H23 Br N2 O7
• Calculated formula: C27 H23 Br N2 O7
• SMILES: Brc1ccc2N(C(=O)[C@@]3(c2c1)C(=C[C@H]1[C@@H]3C(=O)N(C1=O)c1ccccc1)C(=O)OC)C(=O)OC(C)(C)C
• Title of publication: Tertiary amine-catalyzed chemoselective and asymmetric [3 + 2] annulation of Morita-Baylis-Hillman carbonates of isatins with propargyl sulfones.
• Authors of publication: Peng, Jing; Huang, Xin; Jiang, Lin; Cui, Hai-Lei; Chen, Ying-Chun
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 17
• Pages of publication: 4584 - 4587
• a: 9.412 ± 0.003 Å
• b: 9.97 ± 0.004 Å
• c: 13.453 ± 0.005 Å
• α: 90°
• β: 93.383 ± 0.005°
• γ: 90°
• Cell volume: 1260.2 ± 0.8 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0859
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1428
• Weighted residual factors for all reflections included in the refinement: 0.1469
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No