Information card for entry 1560136

Structure parameters

• Formula: C25 H23 N3 O5
• Calculated formula: C25 H23 N3 O5
• SMILES: O(c1c(c(O)ccc1)c1[nH]c2c(n1)c(C(NC(=O)C)c1ccccc1)ccc2C=O)COC
• Title of publication: Biomimetic hydrogen-bonding cascade for chemical activation: telling a nucleophile from a base.
• Authors of publication: Park, Hyunchang; Lee, Dongwhan
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 12
• Journal issue: 2
• Pages of publication: 590 - 598
• a: 11.2876 ± 0.0006 Å
• b: 21.068 ± 0.0011 Å
• c: 9.751 ± 0.0005 Å
• α: 90°
• β: 106.139 ± 0.003°
• γ: 90°
• Cell volume: 2227.5 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0813
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No