The Chiral Selector <i>N</i>-(2'-<i>S</i>-Hydroxypropyl)-<i>N</i>,<i>N</i>'-bis(3,5-dichlorobenzoyl)-1<i>R</i>,2<i>R</i>-diaminocyclohexane
Cirilli, Roberto; Gaparrini, Francesco; Villani, Claudio; Gavuzzo, Enrico; Cirilli, Maurizio; Acta Crystallographica Section C 53 (1997) 1937–1939; doi:10.1107/S0108270197008068

data_2006861
_publ_contact_author
; Dr Maurizio Cirilli
  Istituto Strutturistica Chimica - CNR
  C.P. 10
  00016 Monterotondo Stazione (Roma)
  Italy
;
_publ_section_title
;The Chiral Selector
 <i>N</i>-(2'-<i>S</i>-Hydroxypropyl)-<i>N</i>,<i>N</i>'-bis(3,5-dichlorobenzoyl)-1<i>R</i>,2<i>R</i>-diaminocyclohexane
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1937
_journal_page_last               1939
_journal_paper_doi               10.1107/S0108270197008068
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C23 H24 Cl4 N2 O3'
_chemical_formula_weight         518.3
_chemical_name_systematic
;
  N-(2'-S-hydroxypropyl)-N,N'-bis(3,5-dichlorobenzoyl)-1R,2R-diami-
  nocyclohexane
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.37(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.480(2)
_cell_length_b                   11.459(3)
_cell_length_c                   15.890(3)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      39.53
_cell_measurement_theta_min      36.12
_cell_volume                     2454.4(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1991)
;
_computing_data_reduction        TEXSAN
_computing_molecular_graphics    TEXSAN
_computing_publication_material  TEXSAN
_computing_structure_refinement  SHELXL93
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       2\q-\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5458
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4294
_diffrn_reflns_theta_max         62.13
_diffrn_reflns_theta_min         2.78
_diffrn_standards_decay_%        13
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.612
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type
'empirical via \y scans (TEXSAN; Molecular Structure Corporation, 1989)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.750
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.125
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.510
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.03(5)
_refine_ls_extinction_coef       0.0024(5)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.150
_refine_ls_goodness_of_fit_obs   1.066
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         4045
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.455
_refine_ls_restrained_S_obs      1.066
_refine_ls_R_factor_all          0.1415
_refine_ls_R_factor_obs          .0880
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0724P)^2^+16.7639P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3335
_refine_ls_wR_factor_obs         .2162
_reflns_number_observed          3208
_reflns_number_total             4104
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            na1272.cif
_cod_data_source_block           SELECT1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0724P)^2^+16.7639P] 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^)+(0.0724P)^2^+16.7639P] 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               2006861