Information card for entry 4513800

Structure parameters

• Formula: C22 H21 N3 O4
• Calculated formula: C22 H21 N3 O4
• SMILES: n1(nnc2[C@@H](CC[C@@]3(c12)CO3)OC(=O)c1ccccc1)Cc1ccc(cc1)OC.n1(nnc2[C@H](CC[C@]3(c12)CO3)OC(=O)c1ccccc1)Cc1ccc(cc1)OC
• Title of publication: Spiroepoxytriazoles Are Fumagillin-like Irreversible Inhibitors of MetAP2 with Potent Cellular Activity.
• Authors of publication: Morgen, Michael; Jöst, Christian; Malz, Mona; Janowski, Robert; Niessing, Dierk; Klein, Christian D.; Gunkel, Nikolas; Miller, Aubry K.
• Journal of publication: ACS chemical biology
• Year of publication: 2016
• Journal volume: 11
• Journal issue: 4
• Pages of publication: 1001 - 1011
• a: 12.8402 ± 0.0008 Å
• b: 5.0878 ± 0.0003 Å
• c: 29.1529 ± 0.0017 Å
• α: 90°
• β: 100.425 ± 0.001°
• γ: 90°
• Cell volume: 1873.07 ± 0.19 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1337
• Weighted residual factors for all reflections included in the refinement: 0.1517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No