Amlodipine mesylate monohydrate: a twinned and disordered structure
Ray J. Butcher; Narasegowda, R. S.; Yathirajan, H. S.; Anilkumar, H. G.; Narayana, B.; Acta Crystallographica Section E 62 (2006) o5814–o5816; doi:10.1107/S1600536806046265

data_2211621
_publ_section_title
;
 Amlodipine mesylate monohydrate: a twinned and disordered structure
;
_journal_coeditor_code           SJ2155
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5814
_journal_page_last               o5816
_journal_paper_doi               10.1107/S1600536806046265
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C20 H26 Cl N2 O5 +, C H3 O3 S -, H2 O'
_chemical_formula_moiety         'C20 H26 Cl N2 O5 +, C H3 O3 S -, H2 O'
_chemical_formula_sum            'C21 H31 Cl N2 O9 S'
_chemical_formula_weight         522.99
_chemical_name_systematic
;
(R,S)-3-ethyl 5-methyl
2-(2-ammonioethoxymethyl)4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-
3,5-dicarboxylate methanesulfonate hydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.560(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   47.656(11)
_cell_length_b                   11.069(2)
_cell_length_c                   9.848(2)
_cell_measurement_reflns_used    5895
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.569
_cell_measurement_theta_min      2.600
_cell_volume                     5122.7(18)
_computing_cell_refinement       'CELL-NOW (Sheldrick, 2003)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    'SHELXTL (Bruker, 2003)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       59
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10949
_diffrn_reflns_theta_full        26.69
_diffrn_reflns_theta_max         26.69
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.282
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         10949
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0476
_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^)+(0.0667P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1281
_reflns_number_gt                6706
_reflns_number_total             10949
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2155.cif
_cod_data_source_block           I
_cod_original_cell_volume        5122.3(19)
_cod_original_sg_symbol_Hall     '-C  2yc'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2211621
_cod_database_fobs_code          2211621