Information card for entry 2105849

Structure parameters

• Common name: N-methylglycine
• Chemical name: 2-(Methylamino)acetic acid
• Formula: C3 H7 N O2
• Calculated formula: C3 H7 N O2
• SMILES: [NH2+](CC(=O)[O-])C
• Title of publication: Effect of pressure on methylated glycine derivatives: relative roles of hydrogen bonds and steric repulsion of methyl groups
• Authors of publication: Kapustin, Eugene A.; Minkov, Vasily S.; Boldyreva, Elena V.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 3
• Pages of publication: 517 - 532
• a: 5.9522 ± 0.0017 Å
• b: 7.6818 ± 0.0003 Å
• c: 8.1087 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 370.76 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0547
• Weighted residual factors for all reflections included in the refinement: 0.0573
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes