Information card for entry 1555937

Structure parameters

• Formula: C33 H28 Cl N O6
• Calculated formula: C33 H28 Cl N O6
• SMILES: Clc1cc([C@@H]2c3c(OC(=C\c4ccccc4)/[C@@]2(N(=O)=O)CCC(=O)c2ccccc2)cc(OC)cc3OC)ccc1
• Title of publication: Exploring the Reactivity of Nitro-Activated 1,3-Enynes in an Organocatalytic One-Pot, Three-Component Coupling Reaction: A Tandem Catalytic Approach to a Novel 3-Nitrochroman Scaffold.
• Authors of publication: Xiao, Yu; Lin, Jun-Bing; Zhao, Yin-Na; Liu, Jin-Yu; Xu, Peng-Fei
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 24
• Pages of publication: 6276 - 6279
• a: 8.8021 ± 0.0004 Å
• b: 9.9889 ± 0.0005 Å
• c: 32.4893 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2856.6 ± 0.2 ų
• Cell temperature: 292.35 ± 0.1 K
• Ambient diffraction temperature: 292.35 ± 0.1 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: 0.0914
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No