Dabigatran etexilate tetrahydrate
Liu, Hong-Qiang; Zhang, Wei-Guang; Cai, Zhi-Qiang; Xu, Wei-Ren; Shen, Xiu-Ping; Acta Crystallographica Section E 68 (2012) o3385–; doi:10.1107/S1600536812046673

data_2236843
_publ_section_title
;
 Dabigatran etexilate tetrahydrate
;
_journal_coeditor_code           CV5357
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3385
_journal_paper_doi               10.1107/S1600536812046673
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C34 H41 N7 O5, 4H2 O'
_chemical_formula_moiety         'C34 H41 N7 O5, 4(H2 O)'
_chemical_formula_sum            'C34 H49 N7 O9'
_chemical_formula_weight         699.80
_chemical_name_common
;
Dabigatran etexilate tetrahydrate
;
_chemical_name_systematic
;
Ethyl
3-{[2-({4-[(<i>Z</i>)-amino(hexyloxycarbonylimino)methyl]anilino}methyl)-1-
methylbenzimidazole-5-carbonyl]pyridin-2-ylamino}propanoate tetrahydrate
;
_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
_cell_angle_alpha                88.510(10)
_cell_angle_beta                 85.455(9)
_cell_angle_gamma                83.034(12)
_cell_formula_units_Z            2
_cell_length_a                   9.1140(13)
_cell_length_b                   10.9700(14)
_cell_length_c                   18.3830(17)
_cell_measurement_reflns_used    6648
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      1.90
_cell_volume                     1818.4(4)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2009)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2009)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.222
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn 724 CCD area-detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0584
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23569
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.9833
_exptl_absorpt_correction_T_min  0.9797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.367
_refine_ls_extinction_coef       0.0080(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         8627
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0522P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.1025
_reflns_number_gt                5187
_reflns_number_total             8627
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5357.cif
_cod_data_source_block           I
_cod_database_code               2236843
_cod_database_fobs_code          2236843