(2<i>R</i>,3<i>R</i>)-<i>N</i>-(4-Chlorophenyl)-2,3-dihydroxy-<i>N</i>'-(5-phenyl-1,3,4-thiadiazol-2-yl)succinamide
Huang, Hui-Ming; Chen, Gen-Lin; Li, Min; Tu, Guo-Gang; Liu, Cheng-Mei; Acta Crystallographica Section E 66 (2010) o765–; doi:10.1107/S1600536810007919

data_2225588
_publ_section_title
;
 (2<i>R</i>,3<i>R</i>)-<i>N</i>-(4-Chlorophenyl)-2,3-dihydroxy-<i>N</i>'-(5-phenyl-1,3,4-thiadiazol-2-yl)succinamide
;
_journal_coeditor_code           IM2182
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o765
_journal_paper_doi               10.1107/S1600536810007919
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C18 H15 Cl N4 O4 S'
_chemical_formula_moiety         'C18 H15 Cl N4 O4 S'
_chemical_formula_sum            'C18 H15 Cl N4 O4 S'
_chemical_formula_weight         418.85
_chemical_name_systematic
;
(2<i>R</i>,3<i>R</i>)-<i>N</i>-(4-Chlorophenyl)-2,3-dihydroxy-<i>N</i>'-(5-
phenyl-1,3,4-thiadiazol-2-yl)succinamide
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.3150(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   41.381(3)
_cell_length_b                   5.1744(5)
_cell_length_c                   8.7442(9)
_cell_measurement_reflns_used    2277
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.943
_cell_measurement_theta_min      2.354
_cell_volume                     1852.6(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4632
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.353
_exptl_absorpt_correction_T_max  0.9622
_exptl_absorpt_correction_T_min  0.8545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.151
_refine_ls_abs_structure_details 'Flack (1983), 863 Friedel pairs'
_refine_ls_abs_structure_Flack   0.03(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         2697
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0471P)^2^+0.5765P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0910
_reflns_number_gt                2319
_reflns_number_total             2697
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            im2182.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2225588
_cod_database_fobs_code          2225588