Expanding the Crystal Form Landscape of the Antiviral Drug Adefovir Dipivoxil
Prohens, Rafel; Barbas, Rafael; Portell, Anna; Font-Bardia, Mercè; Alcobé, Xavier; Puigjaner, Cristina; Crystal Growth & Design 15 (2015) 475–; doi:10.1021/cg501542h

data_4512520
_publ_section_title
;
 Expanding the Crystal Form Landscape of the Antiviral Drug Adefovir
 Dipivoxil
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              475
_journal_paper_doi               10.1021/cg501542h
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         '2(C20 H32 N5 O8 P), C4 H8 O '
_chemical_formula_sum            'C44 H72 N10 O17 P2'
_chemical_formula_weight         1075.05
_chemical_name_systematic
;
 ?
;
_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   mixed
_audit_creation_method           SHELXL-97
_cell_angle_alpha                115.175(2)
_cell_angle_beta                 105.644(2)
_cell_angle_gamma                98.228(2)
_cell_formula_units_Z            1
_cell_length_a                   10.3496(5)
_cell_length_b                   12.0188(6)
_cell_length_c                   12.9829(6)
_cell_measurement_reflns_used    9259
_cell_measurement_temperature    117(2)
_cell_measurement_theta_max      33.56
_cell_measurement_theta_min      2.44
_cell_volume                     1344.40(12)
_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-97 (Sheldrick 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      117(2)
_diffrn_detector_area_resol_mean photon
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       '\f and\w scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         microfocus
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9164
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         33.985
_diffrn_reflns_theta_min         2.139
_exptl_absorpt_coefficient_mu    0.158
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_description       prism
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.250
_refine_diff_density_max         1.392
_refine_diff_density_min         -1.244
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         9164
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0399
_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^)+(0.0619P)^2^+0.2411P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1101
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7791
_reflns_number_total             9164
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg501542h_si_001.cif
_cod_data_source_block           mo_023rb134_0ma
_cod_depositor_comments
'Adding full bibliography for 4512519--4512522.cif.'
_cod_original_cell_volume        1344.40(11)
_cod_database_code               4512520