Information card for entry 1507317

Structure parameters

• Formula: C9 H12 Cl3 N3 O3
• Calculated formula: C9 H12 Cl3 N3 O3
• SMILES: ClC(Cl)(Cl)C(=O)NC(C(=N#N)C(=O)OCC)CC
• 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: 9.6616 ± 0.0019 Å
• b: 10.436 ± 0.002 Å
• c: 15.21 ± 0.003 Å
• α: 89.51 ± 0.03°
• β: 71.86 ± 0.03°
• γ: 78.36 ± 0.03°
• Cell volume: 1425 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0959
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1663
• Weighted residual factors for all reflections included in the refinement: 0.1786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No