9-{2-[Bis(pivaloyloxymethoxy)phosphinylmethoxy]ethyl}adenine dihydrate
Ying Chang; Qi-Tai Zheng; Yang Lu; Acta Crystallographica Section E 63 (2007) o1014–o1015; doi:10.1107/S1600536807000736

data_2212160
_publ_section_title
;
 9-{2-[Bis(pivaloyloxymethoxy)phosphinylmethoxy]ethyl}adenine dihydrate
;
_journal_coeditor_code           FL2089
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1014
_journal_page_last               o1015
_journal_paper_doi               10.1107/S1600536807000736
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C20 H32 N5 O8 P, 2H2 O'
_chemical_formula_moiety         'C20 H32 N5 O8 P, 2(H2 O)'
_chemical_formula_sum            'C20 H36 N5 O10 P'
_chemical_formula_weight         537.51
_chemical_name_common            'adefovir dipivoxil'
_chemical_name_systematic
;
9-{2-[Bis(pivaloyloxymethoxy)phosphinylmethoxy]ethyl}adenine dihydrate
;
_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                93.88(3)
_cell_angle_beta                 97.49(3)
_cell_angle_gamma                102.97(3)
_cell_formula_units_Z            2
_cell_length_a                   6.0590(12)
_cell_length_b                   11.221(2)
_cell_length_c                   20.972(4)
_cell_measurement_reflns_used    4874
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.20
_cell_volume                     1370.7(5)
_computing_cell_refinement       'SCALE (Otwinowski & Minor, 1997)'
_computing_data_collection       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        SCALE
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'MAC DIP 2030K'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotate anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            4874
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.20
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.373
_refine_ls_extinction_coef       0.0088(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         4873
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0734
_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^)+(0.0129P)^2^+3.1097P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1462
_reflns_number_gt                3870
_reflns_number_total             4873
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl2089.cif
_cod_data_source_block           I
_cod_database_code               2212160
_cod_database_fobs_code          2212160