Formation Mechanism and Phase Transformation Behaviors of Pantoprazole Sodium Heterosolvate
Jiang, Chen; Wang, Yongli; Yan, Jiaqi; Yang, Jingxiang; Xiao, Liping; Hao, Hongxun; Organic Process Research & Development 19 (2015) 1752–; doi:10.1021/acs.oprd.5b00243

data_1540389
_publ_section_title
;
 Formation Mechanism and Phase Transformation Behaviors of Pantoprazole
 Sodium Heterosolvate
;
_journal_issue                   11
_journal_name_full               'Organic Process Research &amp; Development'
_journal_page_first              1752
_journal_paper_doi               10.1021/acs.oprd.5b00243
_journal_volume                  19
_journal_year                    2015
_chemical_formula_sum            'C19 H24 F2 N3 Na O7 S'
_chemical_formula_weight         499.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.62(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.929(3)
_cell_length_b                   10.828(2)
_cell_length_c                   13.718(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2365.1(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'rigaku rapid IP'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22802
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_T_max  0.9685
_exptl_absorpt_correction_T_min  0.9482
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.012(2)
_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   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5382
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1591
_refine_ls_wR_factor_ref         0.1808
_reflns_number_gt                3730
_reflns_number_total             5382
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            op5b00243_si_001.cif
_cod_data_source_block           b
_cod_depositor_comments          'Adding full bibliography for 1540389.cif.'
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1540389