Information card for entry 7152661

Structure parameters

• Formula: C19 H17 Cl N2 O3
• Calculated formula: C19 H17 Cl N2 O3
• Title of publication: Highly regioselective nitrile oxide dipolar cycloadditions with ortho-nitrophenyl alkynes.
• Authors of publication: McIntosh, Melissa L.; Naffziger, Michael R.; Ashburn, Bradley O.; Zakharov, Lev N.; Carter, Rich G.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 46
• Pages of publication: 9204 - 9213
• a: 13.6753 ± 0.0018 Å
• b: 8.3473 ± 0.0011 Å
• c: 15.493 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1768.6 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0766
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1323
• Weighted residual factors for all reflections included in the refinement: 0.1484
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No