Perindoprilat monohydrate
Bojarska, Joanna; Maniukiewicz, Waldemar; Sieroń, Lesław; Kopczacki, Piotr; Walczyński, Krzysztof; Remko, Milan; Acta Crystallographica Section C 68 (2012) o443–o446; doi:10.1107/S0108270112041583

data_2018634
_publ_section_title
;
 Perindoprilat monohydrate
;
_journal_coeditor_code           FG3275
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o443
_journal_page_last               o446
_journal_paper_doi               10.1107/S0108270112041583
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C17 H28 N2 O5 , H2 O'
_chemical_formula_moiety         'C17 H28 N2 O5, H2 O'
_chemical_formula_sum            'C17 H30 N2 O6'
_chemical_formula_weight         358.43
_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-2yl}azaniumyl)pentanoate
monohydrate
;
_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            4
_cell_length_a                   8.1645(2)
_cell_length_b                   10.0136(2)
_cell_length_c                   23.2429(5)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    100
_cell_measurement_theta_max      67.69
_cell_measurement_theta_min      3.80
_cell_volume                     1900.25(7)
_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
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker 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  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            19011
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        66.00
_diffrn_reflns_theta_max         66.00
_diffrn_reflns_theta_min         3.80
_exptl_absorpt_coefficient_mu    0.783
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.169
_refine_diff_density_min         -0.154
_refine_ls_abs_structure_details 'Flack (1983), with 1396 Friedel pairs'
_refine_ls_abs_structure_Flack   0.04(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3321
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0269
_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^)+(0.0354P)^2^+0.4207P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0689
_reflns_number_gt                3304
_reflns_number_total             3321
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3275.cif
_cod_data_source_block           I
_cod_database_code               2018634
_cod_database_fobs_code          2018634