Information card for entry 1558475

Structure parameters

• Formula: C15 H13 N O3
• Calculated formula: C15 H13 N O3
• 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: 10.7032 ± 0.0005 Å
• b: 6.6627 ± 0.0003 Å
• c: 16.9382 ± 0.0008 Å
• α: 90°
• β: 92.303 ± 0.002°
• γ: 90°
• Cell volume: 1206.92 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No