Solubility and In-vitro Drug Permeation Behaviour of Ethenzamide Cocrystals Regulated at Physiological pH Environments
Sarma, Bipul; Khatioda, Rajiv; Saikia, Basanta; Das, Pranab Jyoti; CrystEngComm  (2017) –; doi:10.1039/C7CE01626C

data_7229424
_publ_section_title
;
 Solubility and In-vitro Drug Permeation Behaviour of Ethenzamide
 Cocrystals Regulated at Physiological pH Environments
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01626C
_journal_year                    2017
_chemical_formula_sum            'C30 H33 N O16'
_chemical_formula_weight         663.57
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-12-15 deposited with the CCDC.
2017-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                95.27(3)
_cell_angle_beta                 102.49(4)
_cell_angle_gamma                100.87(4)
_cell_formula_units_Z            2
_cell_length_a                   11.278(11)
_cell_length_b                   11.819(9)
_cell_length_c                   12.258(10)
_cell_measurement_reflns_used    442
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.99
_cell_measurement_theta_min      2.23
_cell_volume                     1552(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.654
_diffrn_measured_fraction_theta_max 0.654
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_sigmaI/netI    0.1057
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5480
_diffrn_reflns_theta_full        27.06
_diffrn_reflns_theta_max         27.06
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  0.9759
_exptl_absorpt_correction_T_min  0.9614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             696
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol chlorofrom'
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.0045(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         4456
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.911
_refine_ls_R_factor_all          0.1583
_refine_ls_R_factor_gt           0.0662
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0825P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1943
_reflns_number_gt                1889
_reflns_number_total             4456
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce01626c2.cif
_cod_data_source_block           zmd35dhba
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7229424