Towards controlling the crystallisation behaviour of fenofibrate melt: triggers of crystallisation and polymorphic transformation
Tipduangta, Pratchaya; Takieddin, Khaled; Fábián, László; Belton, Peter; Qi, Sheng; RSC Advances 8 (2018) 13513–; doi:10.1039/C8RA01182F

data_7230468
_publ_section_title
;
 Towards controlling the crystallisation behaviour of fenofibrate melt:
 triggers of crystallisation and polymorphic transformation
;
_journal_issue                   24
_journal_name_full               'RSC Advances'
_journal_page_first              13513
_journal_paper_doi               10.1039/C8RA01182F
_journal_volume                  8
_journal_year                    2018
_chemical_formula_sum            'C20 H21 Cl O4'
_chemical_formula_weight         360.82
_chemical_melting_point          347
_chemical_name_common            fenofibrate
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-02-06 deposited with the CCDC.
2018-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                85.976(6)
_cell_angle_beta                 84.815(5)
_cell_angle_gamma                74.343(6)
_cell_formula_units_Z            2
_cell_length_a                   8.1328(5)
_cell_length_b                   8.7088(6)
_cell_length_c                   13.6692(9)
_cell_measurement_reflns_used    2561
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      28.0740
_cell_measurement_theta_min      3.8080
_cell_volume                     927.35(11)
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2014)'
_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2014)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'Sapphire3-CCD diffractometer'
_diffrn_measurement_method       'graphite monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0858
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19870
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.745
_diffrn_reflns_theta_min         3.058
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.227
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro (Agilent Technologies, 2014)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_description       prism
_exptl_crystal_F_000             380
_exptl_crystal_recrystallization_method 'From the Melt'
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         6241
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1307
_refine_ls_R_factor_gt           0.0694
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0487P)^2^+0.3157P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1507
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3650
_reflns_number_total             6241
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ra01182f2.cif
_cod_data_source_block           champ2a
_cod_database_code               7230468
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              11512