Structural and molecular modeling study of mono(pyrrolidiniomethyl)phenylacetate antiarrhythmic agents
Sui, X.; Codding, P. W.; Acta Crystallographica Section B 51 (1995) 803–810; doi:10.1107/S0108768194014539

data_2101340
_publ_section_title
;
 Structural and molecular modeling study of
 mono(pyrrolidiniomethyl)phenylacetate antiarrhythmic agents
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              803
_journal_page_last               810
_journal_paper_doi               10.1107/S0108768194014539
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C22 H25 N1 O5,H1 Cl1'
_chemical_formula_sum            'C22 H26 Cl N O5'
_chemical_formula_weight         419.9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source
; Cromer & Mann (1968) for non-H atoms; Stewart,
Davidson & Simpson (1965) for H atoms
;
_cell_angle_alpha                90
_cell_angle_beta                 109.656(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.684(2)
_cell_length_b                   6.4228(7)
_cell_length_c                   22.249(2)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.30
_cell_measurement_theta_min      17.28
_cell_volume                     2110.7(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4F'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            4544
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        <10
_diffrn_standards_interval_time  3000s
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.88
_exptl_absorpt_correction_T_max  1.194
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.23
_refine_ls_extinction_coef       1.1E-3(1)
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_obs   1.0408
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_number_parameters     282
_refine_ls_number_reflns         2575
_refine_ls_R_factor_obs          0.069
_refine_ls_shift/esd_max         0.00454
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w=1/[\s^2^(F) + 0.00012F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.073
_reflns_number_observed          2575
_reflns_number_total             3994
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            cr0472.cif
_cod_data_source_block           cr0472b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/[\s^2^(F) + 0.00012F^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w=1/[\s^2^(F) +
0.00012F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C22 H26 Cl1 N1 O5'
_cod_database_code               2101340