(+)-<i>cis</i>-1-Acetyl-4-(4-{[(2<i>R</i>,4<i>S</i>)-2-(2,4-dichlorophenyl)-2-(1<i>H</i>-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine [(2<i>R</i>,4<i>S</i>)-(+)-ketoconazole]
Oswald M. Peeters; Norbert M. Blaton; John G. Gerber; Joseph Gal; Acta Crystallographica Section E 60 (2004) o367–o369; doi:10.1107/S1600536804003046

data_2203322
_publ_section_title
;(+)-<i>cis</i>-1-Acetyl-4-(4-{[(2<i>R</i>,4<i>S</i>)-2-(2,4-dichlorophenyl)-2-(1<i>H</i>-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine
 [(2<i>R</i>,4<i>S</i>)-(+)-ketoconazole]
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o367
_journal_page_last               o369
_journal_paper_doi               10.1107/S1600536804003046
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C26 H28 Cl2 N4 O4'
_chemical_formula_moiety         'C26 H28 Cl2 N4 O4'
_chemical_formula_sum            'C26 H28 Cl2 N4 O4'
_chemical_formula_weight         531.42
_chemical_name_systematic
;
(+)-cis-1-Acetyl-4-[4-[[(2R,4S)-2-(2,4-dichloro-phenyl)
-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine,
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                67.725(3)
_cell_angle_beta                 79.262(4)
_cell_angle_gamma                65.743(4)
_cell_formula_units_Z            2
_cell_length_a                   10.3740(5)
_cell_length_b                   10.8633(7)
_cell_length_c                   13.2251(4)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      11.15
_cell_volume                     1256.60(12)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Siemens P4 four-circle'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  .0000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8445
_diffrn_reflns_theta_full        67.68
_diffrn_reflns_theta_max         69.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.660
_exptl_absorpt_correction_T_max  .557
_exptl_absorpt_correction_T_min  .344
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'XEMP (Siemens, 1989)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             556
_exptl_crystal_size_max          .60
_exptl_crystal_size_mid          .36
_exptl_crystal_size_min          .22
_refine_diff_density_max         .23
_refine_diff_density_min         -.25
_refine_ls_abs_structure_details 'Flack (1983); 3977 Friedel pairs'
_refine_ls_abs_structure_Flack   .017(8)
_refine_ls_extinction_coef       .0274(9)
_refine_ls_extinction_expression
;
Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin((2\q)]^-1/4^
;
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_all   1.050
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         8445
_refine_ls_R_factor_all          .0394
_refine_ls_R_factor_gt           .0385
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0737P)^2^+ 0.1938P]  where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1083
_refine_ls_wR_factor_ref         .1083
_reflns_number_gt                8257
_reflns_number_total             8445
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            na6292.cif
_cod_data_source_block           I
_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 
;
_cod_database_code               2203322
_cod_database_fobs_code          2203322