Two cyclic dipeptide anticonvulsants: <i>cyclo</i>-glycyl-<small>L</small>-phenylglycine (1) and <i>cyclo</i>-<small>L</small>-alanyl-<small>D</small>-phenylglycine (2)
Szkaradzinska, Maria B.; Kubicki, Maciej; Codding, Penelope W.; Acta Crystallographica Section C 50 (1994) 565–569; doi:10.1107/S0108270193010467

data_2009607
_publ_section_title
;
 Two cyclic dipeptide anticonvulsants:
 <i>cyclo</i>-glycyl-<small>L</small>-phenylglycine (1) and
 <i>cyclo</i>-<small>L</small>-alanyl-<small>D</small>-phenylglycine
 (2)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              565
_journal_page_last               569
_journal_paper_doi               10.1107/S0108270193010467
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C10 H10 N2 O2, 0.25H2 O'
_chemical_formula_sum            'C10 H10.5 N2 O2.25'
_chemical_formula_weight         194.70
_chemical_name_systematic
;
cyclo-glycyl-L-phenylglycine
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 98.891(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   37.462(2)
_cell_length_b                   6.2017(3)
_cell_length_c                   8.1843(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      50.07
_cell_measurement_theta_min      30.29
_cell_volume                     1878.60(16)
_computing_cell_refinement       CAD-4F
_computing_data_collection       CAD-4F
_computing_data_reduction        'XRAY (Stewart, 1978)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976); PLUTO (Motherwell & Clegg, 1978)'
_computing_publication_material  'SHELXL92 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL92 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'CAD-4F diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  Ni-filter
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2274
_diffrn_reflns_theta_max         74.90
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  2000
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.824
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_description       prism
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.12
_refine_diff_density_max         .254
_refine_diff_density_min         -.239
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.0(3)
_refine_ls_extinction_coef       0.002000
_refine_ls_extinction_method     'SHELXL92 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.066
_refine_ls_goodness_of_fit_obs   1.075
_refine_ls_hydrogen_treatment    'refall except H1W noref'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         2115
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.269
_refine_ls_restrained_S_obs      1.075
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_obs          0.0444
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(Fo^2^) + (0.0932P)^2^ + 0.3109P] where P = (Fo^2^ +
 2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.1546
_refine_ls_wR_factor_obs         0.1287
_reflns_number_observed          2057
_reflns_number_total             2124
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cr1093.cif
_cod_data_source_block           gly
_cod_original_cell_volume        1878.6(2)
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C10 H10.50 N2 O2.25'
_cod_database_code               2009607