Information card for entry 4022738

Structure parameters

• Chemical name: 7a-cyanooctahydro-1-H-inden-1-yl 4-nitrobenzoate
• Formula: C17 H18 N2 O4
• Calculated formula: C17 H18 N2 O4
• SMILES: [C@]12([C@H](CC[C@@H]1CCCC2)OC(=O)c1ccc(cc1)N(=O)=O)C#N.[C@@]12([C@@H](CC[C@H]1CCCC2)OC(=O)c1ccc(cc1)N(=O)=O)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: 11.604 ± 0.0005 Å
• b: 13.281 ± 0.0006 Å
• c: 10.782 ± 0.0005 Å
• α: 90°
• β: 111.354 ± 0.002°
• γ: 90°
• Cell volume: 1547.57 ± 0.12 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• 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: 0.0463
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No