Information card for entry 4119404

Structure parameters

• Formula: C15 H20 Cl N3 O2
• Calculated formula: C15 H20 Cl N3 O2
• SMILES: Clc1ccc(NC(=O)N2N[C@H](CCO)C=C([C@@H]2C)C)cc1
• Title of publication: Chiral Gold Complex-Catalyzed Hetero-Diels-Alder Reaction of Diazenes: Highly Enantioselective and General for Dienes
• Authors of publication: Bin Liu; Kang-Nan Li; Shi-Wei Luo; Jian-Zhou Huang; Huan Pang; Liu-Zhu Gong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 3323 - 3326
• a: 5.437 ± 0.0001 Å
• b: 8.4944 ± 0.0003 Å
• c: 34.8951 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1611.6 ± 0.08 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 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: 0.0417
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No