Ezetimibe anhydrate, determined from laboratory powder diffraction data
Brüning, Jürgen; Alig, Edith; Schmidt, Martin U.; Acta Crystallographica Section C 66 (2010) o341–o344; doi:10.1107/S0108270110019190

data_2017714
_publ_section_title
;
 Ezetimibe anhydrate, determined from laboratory powder diffraction
 data
;
_journal_coeditor_code           GT3018
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o341
_journal_page_last               o344
_journal_paper_doi               10.1107/S0108270110019190
_journal_volume                  66
_journal_year                    2010
_chemical_formula_moiety         'C24 H21 F2 N O3'
_chemical_formula_structural     'C24 H21 F2 N O3'
_chemical_formula_sum            'C24 H21 F2 N O3'
_chemical_formula_weight         409.42
_chemical_name_common            'ezetimibe anhydrate'
_chemical_name_systematic
;
(3<i>R</i>,4<i>S</i>)-1-(4-fluorophenyl)-3-[(3<i>S</i>)-3-(4-fluorophenyl)-
3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.94606(19)
_cell_length_b                   15.8898(5)
_cell_length_c                   21.3765(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2019.69(11)
_computing_cell_refinement       '<i>TOPAS Academic</i> (Coelho, 2007)'
_computing_data_collection       '<i>Stoe WINXPOW</i> (Stoe & Cie, 1988)'
_computing_data_reduction        '<i>DASH</i> (David <i>et al.</i>, 2006)'
_computing_molecular_graphics    '<i>Mercury</i> (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  '<i>publCIF</i> (Westrip, 2010)'
_computing_structure_refinement  '<i>TOPAS Academic</i> (Coelho, 2007)'
_computing_structure_solution    '<i>DASH</i> (David <i>et al.</i>, 2006)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type
;
Stoe Stadi-P diffractometer with linear position-sensitive detector
;
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  'primary focussing, Ge 111'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_number            560
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       powder
_exptl_crystal_F_000             856
_pd_block_id                     Ezetimibe_anhydrate_STOE
_pd_char_colour                  white
_pd_char_particle_morphology     'no specific habit'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        69.99
_pd_meas_2theta_range_min        3
_pd_meas_number_of_points        6700
_pd_meas_scan_method             step
_pd_prep_temperature             293(2)
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function
;
Bayesian high-pass filter with 20 terms
;
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function
;
modified Thompson-Cox-Hastings pseudo-Voigt (Young, 1993)
;
_pd_proc_ls_prof_R_factor        0.07927
_pd_proc_ls_prof_wR_expected     0.07052
_pd_proc_ls_prof_wR_factor       0.08190
_pd_proc_wavelength              1.5406
_pd_spec_mounting                'glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              10
_pd_spec_size_equat              0.7
_pd_spec_size_thick              0.7
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.161
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     196
_refine_ls_number_restraints     208
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     w=1/\s[Y~obs~)^2^
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            gt3018.cif
_cod_data_source_block           I
_cod_database_code               2017714
_cod_database_fobs_code          2017714