Information card for entry 1552490

Structure parameters

• Formula: C13 H18 O4
• Calculated formula: C13 H18 O4
• SMILES: O1C(O[C@H]2[C@@H]1[C@@H](O[C@@H]2[C@@H]1C[C@H]1C#C)OC)(C)C
• Title of publication: High-Affinity Alkynyl Bisubstrate Inhibitors of Nicotinamide <i>N</i>-Methyltransferase (NNMT).
• Authors of publication: Policarpo, Rocco L.; Decultot, Ludovic; May, Elizabeth; Kuzmič, Petr; Carlson, Samuel; Huang, Danny; Chu, Vincent; Wright, Brandon A.; Dhakshinamoorthy, Saravanakumar; Kannt, Aimo; Rani, Shilpa; Dittakavi, Sreekanth; Panarese, Joseph D.; Gaudet, Rachelle; Shair, Matthew D.
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2019
• a: 5.7618 ± 0.0001 Å
• b: 19.4824 ± 0.0004 Å
• c: 11.8204 ± 0.0002 Å
• α: 90°
• β: 90.0232 ± 0.0011°
• γ: 90°
• Cell volume: 1326.88 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0258
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.0638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No