Information card for entry 7213438

Structure parameters

• Formula: C11 H12 Cl N O4
• Calculated formula: C11 H12 Cl N O4
• SMILES: ClC[C@@H]([C@H](O)c1ccc(N(=O)=O)cc1)C(=O)C
• Title of publication: Titanium(IV) chloride, zirconium(IV) chloride or boron trichloride and phosphine-promoted Baylis‒Hillman reaction of aldehydes with α,β-unsaturated ketone
• Authors of publication: Shi, Min; Jiang, Jian-Kang; Cui, Shi-Cong; Feng, Yan-Shu
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2001
• Journal issue: 4
• Pages of publication: 390
• a: 10.615 ± 0.001 Å
• b: 14.277 ± 0.001 Å
• c: 7.838 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1187.9 ± 0.2 ų
• Cell temperature: 297.2 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 significantly intense reflections: 0.0331
• Weighted residual factors for all reflections included in the refinement: 0.0515
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No