Information card for entry 4106528

Structure parameters

• Formula: C16 H15 N O3
• Calculated formula: C16 H15 N O3
• SMILES: c1(cc(ccc1)N(=O)=O)[C@H]1[C@@H](C1)c1ccc(cc1)OC.c1(cc(ccc1)N(=O)=O)[C@@H]1[C@H](C1)c1ccc(cc1)OC
• Title of publication: Cyclopropanation with Gold(I) Carbenes by Retro-Buchner Reaction from Cycloheptatrienes
• Authors of publication: César R. Solorio-Alvarado; Yahui Wang; Antonio M. Echavarren
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 11952 - 11955
• a: 12.306 ± 0.002 Å
• b: 15.287 ± 0.002 Å
• c: 7.0855 ± 0.0011 Å
• α: 90°
• β: 98.782 ± 0.006°
• γ: 90°
• Cell volume: 1317.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0648
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No