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_2101341
_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 O4,C2 H2 O4'
_chemical_formula_sum            'C24 H27 N O8'
_chemical_formula_weight         457.5
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source
; Cromer & Mann (1968) for non-H atoms; Stewart,
Davidson & Simpson (1965) for H atoms
;
_cell_angle_alpha                95.447(4)
_cell_angle_beta                 106.614(4)
_cell_angle_gamma                82.653(4)
_cell_formula_units_Z            2
_cell_length_a                   8.3651(3)
_cell_length_b                   25.6280(10)
_cell_length_c                   5.5890(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.02
_cell_measurement_theta_min      21.37
_cell_volume                     1136.58(9)
_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  0.019
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            4758
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        <10
_diffrn_standards_interval_time  3000s
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.8
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.32
_refine_ls_extinction_coef       1.37E-3(6)
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_obs   1.0886
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_number_parameters     395
_refine_ls_number_reflns         3341
_refine_ls_R_factor_obs          0.055
_refine_ls_shift/esd_max         0.00786
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w=1/[\s^2^(F) + 0.00015F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.059
_reflns_number_observed          3341
_reflns_number_total             4652
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            cr0472.cif
_cod_data_source_block           cr0472c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/[\s^2^(F) + 0.00015F^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) +
0.00015F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1136.60(10)
_cod_original_formula_sum        'C24 H27 N1 O8'
_cod_database_code               2101341