Information card for entry 1529317

Structure parameters

• Formula: C16 H14 I N5
• Calculated formula: C16 H14 I N5
• SMILES: Ic1cc(ccc1)[C@@H]1Nc2n(nnn2)[C@@H](C1)c1ccccc1
• Title of publication: Isoform-Selective and Stereoselective Inhibition of Hypoxia Inducible Factor-2.
• Authors of publication: Scheuermann, Thomas H.; Stroud, Daniel; Sleet, Christopher E.; Bayeh, Liela; Shokri, Cameron; Wang, Hanzhi; Caldwell, Charles G.; Longgood, Jamie; MacMillan, John B.; Bruick, Richard K.; Gardner, Kevin H.; Tambar, Uttam K.
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2015
• Journal volume: 58
• Journal issue: 15
• Pages of publication: 5930 - 5941
• a: 8.499 Å
• b: 8.394 Å
• c: 11.73 Å
• α: 90°
• β: 104.19°
• γ: 90°
• Cell volume: 811.292 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0654
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1525
• Weighted residual factors for all reflections included in the refinement: 0.164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.217
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No