Information card for entry 7153077

Structure parameters

• Chemical name: methyl 6-methyl-2-(6-methylpyridin-2-ylcarbamoyl)nicotinate
• Formula: C15 H15 N3 O3
• Calculated formula: C15 H15 N3 O3
• Title of publication: Comparative in vitro studies of MR imaging probes for metabotropic glutamate subtype-5 receptor targeting.
• Authors of publication: Gottschalk, Sven; Engelmann, Jörn; Rolla, Gabriele A.; Botta, Mauro; Parker, David; Mishra, Anurag
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 36
• Pages of publication: 6131 - 6141
• a: 11.7899 ± 0.0006 Å
• b: 15.768 ± 0.0007 Å
• c: 15.298 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2843.9 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No