Information card for entry 1558480

Structure parameters

• Formula: C16 H14 Cl N O3
• Calculated formula: C16 H14 Cl N O3
• SMILES: Clc1cc(OC)c(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H]3C2=O)C=C4)cc1
• 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: 9.8726 ± 0.0005 Å
• b: 10.9075 ± 0.0005 Å
• c: 12.7229 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1370.07 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0309
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.0655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No