Information card for entry 1558476

Structure parameters

• Formula: C17 H14 N2 O3
• Calculated formula: C17 H14 N2 O3
• SMILES: O=C1N(C(=O)[C@@H]2[C@H]1[C@H]1C[C@@H]2C=C1)c1c(OC)ccc(c1)C#N
• Title of publication: Large Transition State Stabilization from a Weak Hydrogen Bond
• Authors of publication: Vik, Erik C.; Li, Ping; Maier, Josef M.; Madukwe, Daniel O.; Rassolov, Vitaly A.; Pellechia, Perry J.; Masson, Eric; Shimizu, Ken D.
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 25.6129 ± 0.0011 Å
• b: 7.265 ± 0.0003 Å
• c: 7.5367 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1402.41 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0298
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No