Information card for entry 4022737

Structure parameters

• Chemical name: 3-(4-chlorobutyl)-2-cyanocyclopentyl 4-nitrobenzoate
• Formula: C17 H19 Cl N2 O4
• Calculated formula: C17 H19 Cl N2 O4
• SMILES: [C@H]1([C@H](OC(=O)c2ccc(N(=O)=O)cc2)CC[C@H]1CCCCCl)C#N.[C@@H]1([C@@H](OC(=O)c2ccc(N(=O)=O)cc2)CC[C@@H]1CCCCCl)C#N
• Title of publication: Metalated Nitriles: Chelation-Controlled Cyclizations to cis and trans Hydrindanes and Decalins
• Authors of publication: Fraser F. Fleming; Viet Anh Vu; Brian C. Shook; Moshfiqur Rahman; Omar W. Steward
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 1431 - 1436
• a: 27.8483 ± 0.001 Å
• b: 5.3181 ± 0.0002 Å
• c: 11.8833 ± 0.0004 Å
• α: 90°
• β: 101.357 ± 0.002°
• γ: 90°
• Cell volume: 1725.46 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1417
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.919
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No