Information card for entry 4101597

Structure parameters

• Formula: C18 H14 Cl N O3
• Calculated formula: C18 H14 Cl N O3
• SMILES: Clc1ccc2Oc3c(N4C(=O)[C@@]5(OCCC5)[C@@H]4c2c1)cccc3.Clc1ccc2Oc3c(N4C(=O)[C@]5(OCCC5)[C@H]4c2c1)cccc3
• Title of publication: New Insights into the Torquoselectivity of the Staudinger Reaction
• Authors of publication: Liang, Yong; Jiao, Lei; Zhang, Shiwei; Yu, Zhi-Xiang; Xu, Jiaxi
• Journal of publication: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
• Year of publication: 2009
• Journal volume: 131
• Journal issue: 4
• Pages of publication: 1542 - 1549
• a: 9.4768 ± 0.0019 Å
• b: 10.58 ± 0.002 Å
• c: 31.161 ± 0.006 Å
• α: 90°
• β: 94.53 ± 0.03°
• γ: 90°
• Cell volume: 3114.6 ± 1.1 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1299
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No