<i>N</i>-(Carboxymethyl)aspartic acid
Maderová, Jana; Pavelčík, František; Marek, Jaromír; Acta Crystallographica Section E 58 (2002) o469–o470; doi:10.1107/S1600536802004117

data_2201077
_publ_section_title
;
 <i>N</i>-(Carboxymethyl)aspartic acid
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o469
_journal_page_last               o470
_journal_paper_doi               10.1107/S1600536802004117
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C6 H9 N O6'
_chemical_formula_moiety         'C6 H9 N O6'
_chemical_formula_sum            'C6 H9 N O6'
_chemical_formula_weight         191.14
_chemical_melting_point          470
_chemical_name_common            'N-carboxymethylaspartic acid'
_chemical_name_systematic
;
N-carboxymethylaspartic acid
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 95.384(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.3430(5)
_cell_length_b                   16.033(2)
_cell_length_c                   9.0895(12)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      16.94
_cell_volume                     775.21(16)
_computing_cell_refinement       'KM-4 CCD System Software'
_computing_data_collection       'KM-4 CCD System Software (Kuma, 1998)'
_computing_data_reduction        'KM-4 CCD System Software'
_computing_molecular_graphics    'ORTEPIII (Johnson & Burnett, 1996)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 1997)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type
;
Kuma KM-4 four-circle \k-axis diffractometer
with Oxford Cryosystems Cryostream cooler (Cosier & Glazer, 1986)
;
_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  0.036
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2969
_diffrn_reflns_theta_full        25.1
_diffrn_reflns_theta_max         25.1
_diffrn_reflns_theta_min         4.0
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1368
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.09
_refine_ls_R_factor_all          0.041
_refine_ls_R_factor_gt           0.033
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.04P)^2^+0.2243P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.079
_refine_ls_wR_factor_ref         0.082
_reflns_number_gt                1179
_reflns_number_total             1368
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6101.cif
_cod_data_source_block           I
_cod_original_cell_volume        775.2(2)
_cod_original_sg_symbol_Hall     '-p 2yn'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2201077
_cod_database_fobs_code          2201077