5-(2,4-Dichlorophenyl)-2-[(3-furoyl)aminomethyl]-8-methoxy-1-methyl-2,3-dihydro-1<i>H</i>-1,4-benzodiazepin-4-ium <i>p</i>-toluenesulfonate
Peeters, O.M.; Blaton, N.M.; Meurisse, R.L.; De Ranter, C.J.; Acta Crystallographica Section C 50 (1994) 1352–1354; doi:10.1107/S0108270194002349

data_2009985
_publ_section_title
;5-(2,4-Dichlorophenyl)-2-[(3-furoyl)aminomethyl]-8-methoxy-1-methyl-2,3-dihydro-1<i>H</i>-1,4-benzodiazepin-4-ium
 <i>p</i>-toluenesulfonate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1352
_journal_page_last               1354
_journal_paper_doi               10.1107/S0108270194002349
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C30 H29 Cl2 N3 O6 S'
_chemical_formula_weight         630.54
_chemical_name_systematic
;
5-(2,4-Dichlorophenyl)-2-[(3-furoyl)aminomethyl]-8-methoxy-
1-methyl-2,3-dihydro-1H-1,4-benzodiazepine p-Toluenesulphonate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                81.893(7)
_cell_angle_beta                 130.2390(10)
_cell_angle_gamma                115.938(8)
_cell_formula_units_Z            2
_cell_length_a                   9.8570(10)
_cell_length_b                   12.0480(10)
_cell_length_c                   18.6205(6)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      23
_cell_measurement_theta_min      15
_cell_volume                     1485.4(3)
_computing_cell_refinement       'Hilger & Watts Y290 software'
_computing_data_collection       'Hilger & Watts Y290 software'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1992)'
_computing_molecular_graphics    'PLUTO (Motherwell & Clegg, 1978)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement
;
NRCVAX (Gabe, Le Page, Charland, Lee & White, 1989)
;
_computing_structure_solution    'MULTAN80 (Main et al., 1980)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Hilger & Watts four-circle diffractometer '
_diffrn_measurement_method       '\w/2\q scan                             '
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  .0188
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4786
_diffrn_reflns_theta_max         64.88
_diffrn_standards_decay_%        '      <3.0'
_diffrn_standards_interval_count 50
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    3.041
_exptl_absorpt_correction_T_max  .996
_exptl_absorpt_correction_T_min  .908
_exptl_absorpt_correction_type   'empirical (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'pale orange'
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_meas      1.406
_exptl_crystal_density_method    'flotation in n-heptane/CCl~4~'
_exptl_crystal_description       needle
_exptl_crystal_F_000             656
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .08
_exptl_crystal_size_min          .07
_refine_diff_density_max         .91
_refine_diff_density_min         -.34
_refine_ls_goodness_of_fit_obs   1.67
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         2304
_refine_ls_R_factor_all          .1143
_refine_ls_R_factor_obs          .0589
_refine_ls_shift/esd_max         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.00100F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .0882
_refine_ls_wR_factor_obs         .0738
_reflns_number_observed          2304
_reflns_number_total             4502
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            na1088.cif
_cod_data_source_block           Y
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic ' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.00100F^2^]'
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^(F) +
0.00100F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1485.4(2)
_cod_original_sg_symbol_H-M      'P -1      '
_cod_original_formula_sum        'C30 H29 Cl2 N3 O6 S1'
_cod_database_code               2009985