Information card for entry 1517313

Structure parameters

• Formula: C18 H16 N2 O3
• Calculated formula: C18 H16 N2 O3
• SMILES: O(c1n(nc(c1C)c1ccccc1)C)C(=O)Oc1ccccc1
• Title of publication: Catalyst selective and regiodivergent O- to C- or N-carboxyl transfer of pyrazolyl carbonates: synthetic and computational studies
• Authors of publication: Gould, Eoin; Walden, Daniel M.; Kasten, Kevin; Johnston, Ryne C.; Wu, Jiufeng; Slawin, Alexandra M. Z.; Mustard, Thomas J. L.; Johnston, Brittany; Davies, Tony; Ha-Yeon Cheong, Paul; Smith, Andrew D.
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 9
• Pages of publication: 3651
• a: 28.94 ± 0.009 Å
• b: 5.9109 ± 0.0015 Å
• c: 9.179 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1570.2 ± 0.8 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Duplicate of: 1516814
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No