1-[(4-Fluorophenyl)methyl]-<i>N</i>-{1-[2-(4-methoxyphenyl)ethyl]-4-piperidyl}-1<i>H</i>-benzimidazol-2-amine (Astemizole)
Peeters, O. M.; Blaton, N. M.; De Ranter, C. J.; Acta Crystallographica Section C 51 (1995) 2132–2135; doi:10.1107/S0108270195004331

data_2004039
_publ_section_title
;1-[(4-Fluorophenyl)methyl]-<i>N</i>-{1-[2-(4-methoxyphenyl)ethyl]-4-piperidyl}-1<i>H</i>-benzimidazol-2-amine
 (Astemizole)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2132
_journal_page_last               2135
_journal_paper_doi               10.1107/S0108270195004331
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'Janssen Research Foundation, Beerse, Belgium'
_chemical_formula_sum            'C28 H31 F N4 O'
_chemical_formula_weight         458.57
_chemical_name_systematic
;
1-[(4-Fluorophenyl)methyl]-N-[1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl]-
1H-benzimidazol-2-amine
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 98.22(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   49.34(1)
_cell_length_b                   10.675(2)
_cell_length_c                   9.372(2)
_cell_measurement_radiation      'Cu K\a'
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      29
_cell_measurement_theta_min      23
_cell_measurement_wavelength     1.54184
_cell_volume                     4885.6(17)
_computing_cell_refinement       'P2~1~ Diffractometer Program'
_computing_data_collection       'P2~1~ Diffractometer Program (Syntex, 1975)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1992)'
_computing_molecular_graphics    'ORTEX2.1 (McArdle, 1994)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Syntex P2~1~ 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  .0000
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6618
_diffrn_reflns_theta_max         55.08
_diffrn_standards_decay_%        5.0
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .660
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_description       prism
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .10
_refine_diff_density_max         .22
_refine_diff_density_min         -.14
_refine_ls_extinction_coef       .00040(7)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.054
_refine_ls_goodness_of_fit_obs   1.067
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         3098
_refine_ls_R_factor_all          .0547
_refine_ls_R_factor_obs          .0396
_refine_ls_shift/esd_max         <.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0835P)^2^ + 0.9343P]  where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1225
_refine_ls_wR_factor_obs         .1065
_reflns_number_observed          2421
_reflns_number_total             3098
_reflns_observed_criterion       '^2^ > 3.0 sigma(F^2^)'
_cod_data_source_file            na1156.cif
_cod_data_source_block           Y
_cod_depositor_comments
;
 Changing the space group from 'P -2yc' to 'C -2yc' after consulting the
 original publication. All related space group information was changed
 accordingly.

 Antanas Vaitkus,
 2017-07-05

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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
w=1/[\s^2^(Fo^2^)+(0.0835P)^2^ + 0.9343P] 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^)+(0.0835P)^2^ + 0.9343P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4885(2)
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'C28 H31 F1 N4 O1                '
_cod_database_code               2004039