Crystal structure of (<i>S</i>)-2-amino-2-methylsuccinic acid
Fujii, Isao; Acta Crystallographica Section E 71 (2015) o731–o732; doi:10.1107/S2056989015016709

data_2241107
_publ_section_title
;
 Crystal structure of (<i>S</i>)-2-amino-2-methylsuccinic acid
;
_journal_coeditor_code           SU5203
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o731
_journal_page_last               o732
_journal_paper_doi               10.1107/S2056989015016709
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C5 H9 N O4'
_chemical_formula_moiety         'C5 H9 N O4'
_chemical_formula_structural     'C5 H9 N O4'
_chemical_formula_sum            'C5 H9 N O4'
_chemical_formula_weight         147.13
_chemical_name_common            '(S)-2-Methylaspardic acid'
_chemical_name_systematic
;
(<i>S</i>)-2-Amino-2-methylsuccinic acid
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 95.175(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3398(12)
_cell_length_b                   9.6725(10)
_cell_length_c                   8.0671(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297
_cell_measurement_theta_max      28
_cell_measurement_theta_min      20
_cell_volume                     648.09(14)
_computing_cell_refinement
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<i>CAD-4 Software</i> (Enraf--Nonius, 1989)
;
_computing_data_collection
;
<i>CAD-4 Software</i> (Enraf--Nonius, 1989)
;
_computing_data_reduction
;
<i>XCAD4</i> (Harms & Wocadlo, 1995)
;
_computing_molecular_graphics
;
<i>ORTEP-3</i> for Windows (Farrugia, 2012) and Mercury (Macrae <i>et
al.</i>,  2008)
;
_computing_publication_material
;
<i>PLATON</i> (Spek, 2003) and  <i>WinGX</i> (Farrugia, 2012)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>SHELXS97</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            843
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        67.68
_diffrn_reflns_theta_max         73.98
_diffrn_reflns_theta_min         5.51
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.138
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
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(North <i>et al.</i>,  1968)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.210
_refine_ls_extinction_coef       0.045(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2014)
;
_refine_ls_goodness_of_fit_ref   1.266
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         700
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.268
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0559P)^2^+0.2563P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.0964
_reflns_number_gt                699
_reflns_number_total             700
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su5203sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2241107
_cod_database_fobs_code          2241107
_shelx_hkl_checksum              19186
_shelx_res_checksum              45580