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_4502143
_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(10)
_cell_angle_beta                 106.690(9)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            4
_cell_length_a                   19.1100(17)
_cell_length_b                   9.6240(9)
_cell_length_c                   16.6930(18)
_cell_measurement_temperature    293(2)
_cell_volume                     2940.8(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'KappaCCD Enraf Ninius'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0118
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            82996
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         6740
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0425
_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^)+(0.0549P)^2^+1.3209P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1224
_reflns_number_gt                5579
_reflns_number_total             6740
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg101127z_si_002.cif
_cod_data_source_block           amb_bes_room
_cod_original_sg_symbol_H-M      'P 21 /C'
_cod_database_code               4502143