Information card for entry 1558477

Structure parameters

• Formula: C16 H14 N2 O5
• Calculated formula: C16 H14 N2 O5
• SMILES: O=C1N(C(=O)[C@@H]2[C@H]1[C@H]1C[C@@H]2C=C1)c1c(OC)ccc(N(=O)=O)c1
• 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: 7.7842 ± 0.0005 Å
• b: 9.7899 ± 0.0006 Å
• c: 10.0423 ± 0.0006 Å
• α: 81.677 ± 0.002°
• β: 82.193 ± 0.002°
• γ: 67.584 ± 0.002°
• Cell volume: 697.29 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1111
• 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