Multicentre hydrogen bonds in a 2:1 arylsulfonylimidazolone hydrochloride salt
Park, Kyung-Lae; Moon, Byoung-Gi; Jung, Sang-Hun; Kim, Jin-Gyu; Suh, Il-Hwan; Acta Crystallographica Section C 56 (2000) 1247–1250; doi:10.1107/S0108270100009495

data_2011423
_publ_section_title
;
 Multicentre hydrogen bonds in a 2:1 arylsulfonylimidazolone
 hydrochloride salt
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1247
_journal_page_last               1250
_journal_paper_doi               10.1107/S0108270100009495
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'C24 H23 N4 O4 S 1+, Cl 1-, C24 H22 N4 O4 S'
_chemical_formula_moiety         'C24 H23 N4 O4 S 1+, Cl 1-, C24 H22 N4 O4 S'
_chemical_formula_sum            'C48 H45 Cl N8 O8 S2'
_chemical_formula_weight         961.49
_chemical_melting_point          489
_chemical_name_common            'DSI(Diaryl Sulfonyl Imidazolone)'
_chemical_name_systematic
;
[(S)-(+)-4-Phenyl-1-[1-(4-aminobenzoyl)indoline-5-sulfonyl]-4,5-dihydro-
2-imidazolone] 0.5-hydrochloride
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 117.622(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.945(3)
_cell_length_b                   6.5473(9)
_cell_length_c                   27.526(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      14.21
_cell_measurement_theta_min      11.42
_cell_volume                     4621.9(9)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Johnson et al., 1998)'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'WinGX (Farrugia, 1998)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .030
_diffrn_reflns_av_sigmaI/netI    .049
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            8420
_diffrn_reflns_theta_full        25.17
_diffrn_reflns_theta_max         25.17
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .237
_exptl_absorpt_correction_T_max  .926
_exptl_absorpt_correction_T_min  .905
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          .43
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .33
_refine_diff_density_max         .28
_refine_diff_density_min         -.18
_refine_ls_abs_structure_details '(Flack, 1983)'
_refine_ls_abs_structure_Flack   -.07(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         8252
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          .082
_refine_ls_R_factor_gt           .048
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0486P)^2^+1.0617P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .116
_reflns_number_gt                5916
_reflns_number_total             8252
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1010.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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2011423
_cod_database_fobs_code          2011423