Information card for entry 1556201

Structure parameters

• Formula: C11 H9 N O3
• Calculated formula: C11 H9 N O3
• SMILES: o1c(cc2c1cccc2)C(=C\N(=O)=O)\C
• Title of publication: Stereoselective nitration of olefins with (t)BuONO and TEMPO: direct access to nitroolefins under metal-free conditions.
• Authors of publication: Maity, Soham; Naveen, Togati; Sharma, Upendra; Maiti, Debabrata
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 13
• Pages of publication: 3384 - 3387
• a: 7.2107 ± 0.0019 Å
• b: 11.437 ± 0.003 Å
• c: 11.361 ± 0.003 Å
• α: 90°
• β: 98.05 ± 0.006°
• γ: 90°
• Cell volume: 927.7 ± 0.4 ų
• Cell temperature: 373 ± 2 K
• Ambient diffraction temperature: 373 ± 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: 0.1204
• Residual factor for significantly intense reflections: 0.0828
• Weighted residual factors for significantly intense reflections: 0.2818
• Weighted residual factors for all reflections included in the refinement: 0.363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.194
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No