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Information card for entry 2105842
Preview
Coordinates | 2105842.cif |
---|---|
Structure factors | 2105842.hkl |
Original paper (by DOI) | HTML |
Common name | N-methylglycine |
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Chemical name | 2-(Methylamino)acetic acid |
Formula | C3 H7 N O2 |
Calculated formula | C3 H7 N O2 |
SMILES | [O-]C(=O)C[NH2+]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 | 6.80762 ± 0.00014 Å |
b | 7.91478 ± 0.00015 Å |
c | 8.5849 ± 0.00017 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 462.561 ± 0.016 Å3 |
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 | 0.0388 |
Residual factor for significantly intense reflections | 0.0356 |
Weighted residual factors for significantly intense reflections | 0.0921 |
Weighted residual factors for all reflections included in the refinement | 0.0953 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
181877 (current) | 2016-04-06 | hkl/2/10/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/10/58. |
2105842.cif 2105842.hkl |
180916 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/58. |
2105842.cif 2105842.hkl |
176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105842.cif 2105842.hkl |
115007 | 2014-06-01 | cif/ hkl/ Adding structures of 2105842, 2105843, 2105844, 2105845, 2105846, 2105847, 2105848, 2105849, 2105850, 2105851, 2105852, 2105853, 2105854, 2105855, 2105856, 2105857 via cif-deposit CGI script. |
2105842.cif 2105842.hkl |
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Users of the data should acknowledge the original authors of the
structural data.