Solid Forms of Amlodipine Besylate: Physicochemical, Structural, and Thermodynamic Characterization
Koradia, Vishal; Lopez de Diego, Heidi; Frydenvang, Karla; Ringkjøbing-Elema, Michiel; Müllertz, Anette; Bond, Andrew D.; Rantanen, Jukka; Crystal Growth & Design 10 (2010) 5279–; doi:10.1021/cg101127z

data_4502144
_publ_contact_author
;
Karla Frydenvang
;
_publ_section_title
;
 Solid Forms of Amlodipine Besylate: Physicochemical, Structural, and
 Thermodynamic Characterization
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5279
_journal_paper_doi               10.1021/cg101127z
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C26 H35 Cl N2 O10 S'
_chemical_formula_weight         603.07
_chemical_name_common            'amlodipine besylate dihydrate'
_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
_cell_angle_alpha                90.000
_cell_angle_beta                 105.285(12)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   18.892(2)
_cell_length_b                   9.5070(6)
_cell_length_c                   16.357(3)
_cell_measurement_temperature    122(1)
_cell_volume                     2833.9(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      122(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'KappaCCD Enraf Nonius'
_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  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_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            66442
_diffrn_reflns_theta_full        32.70
_diffrn_reflns_theta_max         32.70
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.267
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         10428
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0470P)^2^+0.4256P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0894
_reflns_number_gt                7916
_reflns_number_total             10428
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg101127z_si_003.cif
_cod_data_source_block           amb_bes_cold
_cod_original_sg_symbol_H-M      'P 21 /C'
_cod_database_code               4502144