<i>cis</i>-2-<i>sec</i>-Butyl-4-{4-[4-(4-{[2-(2,4-dichlorophenyl)-2-(1<i>H</i>-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-1-piperazinyl]phenyl}-2,4-dihydro-3<i>H</i>-1,2,4-triazol-3-one (Itraconazole)
Peeters, O. M.; Blaton, N. M.; De Ranter, C. J.; Acta Crystallographica Section C 52 (1996) 2225–2229; doi:10.1107/S0108270196004180

data_2005409
_publ_section_title
;<i>cis</i>-2-<i>sec</i>-Butyl-4-{4-[4-(4-{[2-(2,4-dichlorophenyl)-2-(1<i>H</i>-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-1-piperazinyl]phenyl}-2,4-dihydro-3<i>H</i>-1,2,4-triazol-3-one
 (Itraconazole)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2225
_journal_page_last               2229
_journal_paper_doi               10.1107/S0108270196004180
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C35 H38 Cl2 N8 O4'
_chemical_formula_sum            'C35 H38 Cl2 N8 O4'
_chemical_formula_weight         705.64
_chemical_name_systematic
;
cis-2-sec-Butyl-4-[4-(4-{4-[2-(2,4-dichlorophenyl)-
2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-ylmethoxy]phenyl}-
piperazin-1-yl)phenyl]-2,4-dihydro-1,2,4-triazol-3-one
;
_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                73.497(4)
_cell_angle_beta                 89.067(3)
_cell_angle_gamma                79.781(4)
_cell_formula_units_Z            4
_cell_length_a                   8.6202(3)
_cell_length_b                   20.154(1)
_cell_length_c                   21.0425(9)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293
_cell_measurement_theta_max      56
_cell_measurement_theta_min      22
_cell_volume                     3447.3(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'ORTEX2.1 (McArdle, 1994)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Siemens P4 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  .0286
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11393
_diffrn_reflns_theta_max         57.06
_diffrn_standards_decay_%        17.0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.120
_exptl_absorpt_correction_T_max  .554
_exptl_absorpt_correction_T_min  .383
_exptl_absorpt_correction_type
'empirical via \y scans (XEMP; Siemens, 1989)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_meas      1.356
_exptl_crystal_density_method    'flotation in aqueous KI solution'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          .36
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .04
_refine_diff_density_max         .44
_refine_diff_density_min         -.43
_refine_ls_extinction_coef       .00058(9)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.020
_refine_ls_goodness_of_fit_obs   1.026
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     886
_refine_ls_number_reflns         9213
_refine_ls_R_factor_all          .1151
_refine_ls_R_factor_obs          .0594
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0777P)^2^+ 6.1836P]  where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .2000
_refine_ls_wR_factor_obs         .1461
_reflns_number_observed          5083
_reflns_number_total             9215
_reflns_observed_criterion       '> 3.0 sigma(I)'
_cod_data_source_file            na1232.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^(Fo^2^)+(0.0777P)^2^+ 6.1836P] 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^)+(0.0777P)^2^+ 6.1836P] 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-1       '
_cod_original_formula_sum        'C35 H38 Cl2 N8 O4               '
_cod_database_code               2005409