The effect of partial methylation of the glycine amino group on crystal structure in <i>N</i>,<i>N</i>-dimethylglycine and its hemihydrate
Minkov, Vasily S.; Boldyreva, Elena V.; Acta Crystallographica Section C 68 (2012) o283–o287; doi:10.1107/S0108270112027643

data_2018574
_publ_section_title
;
 The effect of partial methylation of the glycine amino group on crystal
 structure in <i>N</i>,<i>N</i>-dimethylglycine and its hemihydrate
;
_journal_coeditor_code           KU3073
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o283
_journal_page_last               o287
_journal_paper_doi               10.1107/S0108270112027643
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C4 H9 N O2 , 0.5H2 O'
_chemical_formula_moiety         'C4 H9 N O2, 0.5(H2 O)'
_chemical_formula_sum            'C4 H10 N O2.5'
_chemical_formula_weight         112.13
_chemical_name_common
'<i>N</i>,<i>N</i>-dimethylglycine hemihydrate'
_chemical_name_systematic
;
2-(Dimethylamino)acetic acid hemihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.780(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   20.0403(8)
_cell_length_b                   10.7329(4)
_cell_length_c                   11.1120(5)
_cell_measurement_pressure       98
_cell_measurement_reflns_used    5711
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      37.5037
_cell_measurement_theta_min      3.0212
_cell_volume                     2321.29(17)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008) and ORTEP-3 (Farrugia,
1997)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.3457
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Gemini Ultra R'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23107
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.9792
_exptl_absorpt_correction_T_min  0.9590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2891
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0581P)^2^+0.6228P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1190
_reflns_number_gt                2311
_reflns_number_total             2891
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ku3073.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C4 H10 N1 O2.5'
_cod_database_code               2018574
_cod_database_fobs_code          2018574