Absolute Configuration of (+)-α-Methyl-4-carboxyphenylglycine (MCPG), a Metabotropic Glutamate Receptor Antagonist
Wilson, Claire; Howard, Judith A. K.; Jane, David E.; Sunter, David C.; Watkins, Jeffrey C.; Acta Crystallographica Section C 53 (1997) 909–911; doi:10.1107/S0108270197003223

data_2006341
_publ_contact_author
;
Claire Wilson
Dept. of Chemistry
Aarhus University,
Langelandsgade 140,
DK-8000 Aarhus C
Denmark
;
_publ_section_title
;
 Absolute Configuration of (+)-\a-Methyl-4-carboxyphenylglycine (MCPG),
 a Metabotropic Glutamate Receptor Antagonist
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              909
_journal_page_last               911
_journal_paper_doi               10.1107/S0108270197003223
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C10 H11 N O4'
_chemical_formula_weight         209.20
_chemical_name_systematic        (+)-\a-methyl-4-carboxyphenylglycine
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.48(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.698(3)
_cell_length_b                   5.819(3)
_cell_length_c                   10.032(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      38
_cell_measurement_theta_min      30
_cell_volume                     484.3(3)
_computing_cell_refinement
'TEXSAN (Molecular Structure Corporation, 1992)'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1991)
;
_computing_data_reduction        'TEXSAN '
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC-6S four-circle '
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2279
_diffrn_reflns_theta_max         75.01
_diffrn_reflns_theta_min         4.62
_diffrn_standards_decay_%        0.3
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             220
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         .230
_refine_diff_density_min         -.173
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.2(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.065
_refine_ls_goodness_of_fit_obs   1.001
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         1816
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.494
_refine_ls_restrained_S_obs      1.001
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_obs          .0346
_refine_ls_shift/esd_max         -0.007
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0376P)^2^+0.3572P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1397
_refine_ls_wR_factor_obs         .0881
_reflns_number_observed          1952
_reflns_number_total             2205
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            sx1018.cif
_cod_data_source_block           MCPG
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0376P)^2^+0.3572P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0376P)^2^+0.3572P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2006341