Novel pseudopolymorph of the active metabolite of perindopril
Bojarska, Joanna; Maniukiewicz, Waldemar; Sieroń, Lesław; Fruziński, Andrzej; Kopczacki, Piotr; Walczyński, Krzysztof; Remko, Milan; Acta Crystallographica Section C 68 (2012) o341–o343; doi:10.1107/S0108270112032349

data_2018623
_publ_section_title
;
 Novel pseudopolymorph of the active metabolite of perindopril
;
_journal_coeditor_code           FG3257
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o341
_journal_page_last               o343
_journal_paper_doi               10.1107/S0108270112032349
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C17 H28 N2 O5 , 0.5C2 H6 O S'
_chemical_formula_moiety         'C17 H28 N2 O5, 0.5(C2 H6 O S)'
_chemical_formula_sum            'C18 H31 N2 O5.5 S0.5'
_chemical_formula_weight         379.49
_chemical_name_systematic
;
(1<i>S</i>)-2-((<i>S</i>)-{1-[(2<i>S</i>,3a<i>S</i>,7a<i>S</i>)-2-
carboxyoctahydro-1<i>H</i>-indol-1-yl]-1-oxopropan-2-yl}azaniumyl)pentanoate
dimethyl sulfoxide hemisolvate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.3504(7)
_cell_length_b                   16.0908(11)
_cell_length_c                   24.4828(16)
_cell_measurement_reflns_used    9715
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.43
_cell_measurement_theta_min      4.54
_cell_volume                     4077.5(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2008)'
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         '30W microsource with MonoCap capillary'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0144
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            71530
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        67.98
_diffrn_reflns_theta_max         67.98
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    1.205
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.201
_refine_ls_abs_structure_details
'Flack (1983), <b>with how many Friedel pairs?</b>'
_refine_ls_abs_structure_Flack   0.028(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         7427
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0268
_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^)+(0.0421P)^2^+0.9247P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0702
_reflns_number_gt                7382
_reflns_number_total             7427
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3257.cif
_cod_data_source_block           I
_cod_database_code               2018623
_cod_database_fobs_code          2018623