Information card for entry 4029719

Structure parameters

• Formula: C16 H14 Br N O3
• Calculated formula: C16 H14 Br N O3
• SMILES: Brc1ccc([C@@H]2[C@H]3C(=O)N(C(=O)[C@H]3C=C2C(=O)C)C)cc1
• Title of publication: Chiral multifunctional thiourea-phosphine catalyzed asymmetric [3 + 2] annulation of Morita-Baylis-Hillman carbonates with maleimides.
• Authors of publication: Deng, Hong-Ping; Wang, De; Wei, Yin; Shi, Min
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2012
• Journal volume: 8
• Pages of publication: 1098 - 1104
• a: 9.528 ± 0.0006 Å
• b: 9.6271 ± 0.0006 Å
• c: 16.3779 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1502.3 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0577
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No