Information card for entry 4511858

Structure parameters

• Formula: C30 H22 Cl N O5
• Calculated formula: C30 H22 Cl N O5
• SMILES: Clc1cc(OC(=O)c2c(OC)cc3ccccc3c2)c(NC(=O)c2cc3ccccc3cc2OC)cc1
• Title of publication: Novel Type of Prodrug Activation through a Long-Range O,N-Acyl Transfer: A Case of Water-Soluble CREB Inhibitor.
• Authors of publication: Li, Bingbing X.; Xie, Fuchun; Fan, Qiuhua; Barnhart, Kerry M.; Moore, Curtis E.; Rheingold, Arnold L.; Xiao, Xiangshu
• Journal of publication: ACS medicinal chemistry letters
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 10
• Pages of publication: 1104 - 1109
• a: 20.3663 ± 0.0009 Å
• b: 6.5008 ± 0.0003 Å
• c: 18.3376 ± 0.0008 Å
• α: 90°
• β: 104.897 ± 0.002°
• γ: 90°
• Cell volume: 2346.25 ± 0.18 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• 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: 0.0354
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No