Information card for entry 7152071

Structure parameters

• Formula: C13 H15 N O2
• Calculated formula: C13 H15 N O2
• SMILES: O1C2(Nc3c(C2=O)ccc(c3)C)CCCC1
• Title of publication: Divergent Pd(ii) and Au(iii) mediated nitroalkynol cycloisomerizations.
• Authors of publication: Patel, Pitambar; Ramana, Chepuri V.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 21
• Pages of publication: 7327 - 7334
• a: 11.863 ± 0.004 Å
• b: 9.081 ± 0.003 Å
• c: 10.47 ± 0.004 Å
• α: 90°
• β: 92.446 ± 0.006°
• γ: 90°
• Cell volume: 1126.9 ± 0.7 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0532
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No