Crystal structure of [(2<i>S</i>)-1-[(3<i>S</i>)-3-carboxy-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl]-1-oxopropan-2-yl][(2<i>S</i>)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azanium chloride acetonitrile monosolvate
Li, Ai-zhen; Xu, Wen-jie; Acta Crystallographica Section E 70 (2014) o1126–o1127; doi:10.1107/S160053681402090X

data_2240004
_publ_section_title
;
 Crystal structure of
 [(2<i>S</i>)-1-[(3<i>S</i>)-3-carboxy-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl]-1-oxopropan-2-yl][(2<i>S</i>)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azanium
 chloride acetonitrile monosolvate
;
_journal_coeditor_code           KQ2014
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1126
_journal_page_last               o1127
_journal_paper_doi               10.1107/S160053681402090X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C27 H35 N2 O7 +, Cl - , C2 H3 N'
_chemical_formula_moiety         'C27 H35 N2 O7, C2 H3 N, Cl'
_chemical_formula_sum            'C29 H38 Cl N3 O7'
_chemical_formula_weight         576.07
_chemical_name_common            'moexipril hydrochloride'
_chemical_name_systematic
'[(2<i>S</i>)-1-[(3<i>S</i>)-3-carboxy-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl]-1-oxopropan-2-yl][(2<i>S</i>)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azanium chloride acetonitrile monosolvate'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.419(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.9391(6)
_cell_length_b                   10.4655(4)
_cell_length_c                   13.3159(5)
_cell_measurement_reflns_used    6099
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      71.6640
_cell_measurement_theta_min      3.3428
_cell_volume                     1511.68(12)
_computing_cell_refinement
;
<i>CrysAlis Pro</i> (Agilent, 2011)
;
_computing_data_collection
;
<i>CrysAlis Pro</i> (Agilent, 2011)
;
_computing_data_reduction
;
<i>CrysAlis Pro</i> (Agilent, 2011)
;
_computing_molecular_graphics
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_solution
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Agilent Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11078
_diffrn_reflns_theta_full        71.83
_diffrn_reflns_theta_max         71.82
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    1.524
_exptl_absorpt_correction_T_max  0.750
_exptl_absorpt_correction_T_min  0.516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis Pro</i>; Agilent, 2011)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.337
_refine_ls_abs_structure_details
;
Flack (1983), 2620 Friedel pairs
;
_refine_ls_abs_structure_Flack   0.000(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         5728
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0331
_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^)+(0.0513P)^2^+0.3525P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0869
_reflns_number_gt                5570
_reflns_number_total             5728
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kq2014sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2240004
_cod_database_fobs_code          2240004