Information card for entry 1529301

Structure parameters

• Formula: C13 H18 N3 O3
• Calculated formula: C13 H18 N3 O3
• Title of publication: Small molecule antagonists of cell-surface heparan sulfate and heparin‒protein interactions
• Authors of publication: Weiss, Ryan J.; Gordts, Philip L. S. M.; Le, Dzung; Xu, Ding; Esko, Jeffrey D.; Tor, Yitzhak
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 5984
• a: 6.2877 ± 0.0007 Å
• b: 8.8655 ± 0.0009 Å
• c: 12.0399 ± 0.0013 Å
• α: 102.993 ± 0.005°
• β: 91.548 ± 0.006°
• γ: 92.63 ± 0.006°
• Cell volume: 652.79 ± 0.12 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.049
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No