Information card for entry 1507316

Structure parameters

• Formula: C15 H14 Cl3 N3 O3
• Calculated formula: C15 H14 Cl3 N3 O3
• SMILES: ClC(Cl)(Cl)C(=O)NC(C(=N#N)C(=O)OCC)/C=C/c1ccccc1
• Title of publication: Unusual reaction of beta-hydroxy alpha-diazo carbonyl compounds with Cl3CCN/NaH and Rh(II)-catalyzed reaction of beta-trichloroacetylamino alpha-diazo carbonyl compounds.
• Authors of publication: Shi, Weifeng; Jiang, Nan; Zhang, Shiwei; Wu, Weiming; Du, Daming; Wang, Jianbo
• Journal of publication: Organic letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 13
• Pages of publication: 2243 - 2246
• a: 10.73 ± 0.002 Å
• b: 19.233 ± 0.004 Å
• c: 8.9878 ± 0.0018 Å
• α: 90°
• β: 94.2 ± 0.03°
• γ: 90°
• Cell volume: 1849.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.125
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1599
• Weighted residual factors for all reflections included in the refinement: 0.1799
• Goodness-of-fit parameter for all reflections included in the refinement: 0.921
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No