Polymorph Control of Felodipine Form II in an Attempted Cocrystallization
Lou, Benyong; Velaga, Sitaram P.; Crystal Growth & Design 9 (2009) 1254–; doi:10.1021/cg8009749

data_4509172
_publ_section_title
;
 Polymorph Control of Felodipine Form II in an Attempted Cocrystallization
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1254
_journal_paper_doi               10.1021/cg8009749
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety         'C18 H19 Cl2 N O4, C H3 O N'
_chemical_formula_sum            'C19 H22 Cl2 N2 O5'
_chemical_formula_weight         429.29
_chemical_melting_point          396
_chemical_name_systematic
; 
 ethyl methyl 4-(2,3-dichlorophenyl)-1,4-dihydro
-2,6-dimethyl-3,5-pyridinedicarboxylate formamide 
;
_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                100.99(3)
_cell_angle_beta                 112.09(3)
_cell_angle_gamma                107.52(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6360(19)
_cell_length_b                   11.335(2)
_cell_length_c                   11.685(2)
_cell_measurement_reflns_used    11457
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      30.11
_cell_measurement_theta_min      2.88
_cell_volume                     1059.0(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor,1997)'
_computing_data_collection       'COLLECT (Nonius,1999)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor,1997)'
_computing_molecular_graphics    'X-seed (Barbour, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '\f and \w scans'
_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  0.0157
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8620
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    0.338
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         4547
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0627
_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^)+(0.1134P)^2^+0.3237P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1872
_refine_ls_wR_factor_ref         0.1978
_reflns_number_gt                3944
_reflns_number_total             4547
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg8009749sup1.cif
_cod_data_source_block           FeloFormamide
_cod_original_cell_volume        1058.9(4)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4509172