Information card for entry 1558479

Structure parameters

• Formula: C15 H12 Cl N O3
• Calculated formula: C15 H11 Cl 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: 17.4699 ± 0.0012 Å
• b: 6.8917 ± 0.0005 Å
• c: 22.137 ± 0.002 Å
• α: 90°
• β: 103.57 ± 0.0016°
• γ: 90°
• Cell volume: 2590.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.301
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No