Information card for entry 7152664

Structure parameters

• Formula: C19 H17 Cl N2 O3
• Calculated formula: C19 H17 Cl N2 O3
• SMILES: Clc1c(onc1c1c(cc(cc1C)C)C)c1c(C)cccc1N(=O)=O
• 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: 15.8541 ± 0.0016 Å
• b: 7.1382 ± 0.0007 Å
• c: 16.7066 ± 0.0017 Å
• α: 90°
• β: 114.406 ± 0.002°
• γ: 90°
• Cell volume: 1721.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0462
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No