Muscarinic Antagonist: 8,8-Dimethyl-3',3'-diphenylspiro(8-azoniabicyclo[3.2.1]octane-3,2'-1',3'-dioxolane)-4'-one Iodide
Frydenvang, K.; Castiglione, M.; Acta Crystallographica Section C 51 (1995) 2644–2647; doi:10.1107/S0108270195008973

data_2004266
_publ_section_title
;Muscarinic Antagonist:
 8,8-Dimethyl-3',3'-diphenylspiro(8-azoniabicyclo[3.2.1]octane-3,2'-1',3'-dioxolane)-4'-one
 Iodide
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2644
_journal_page_last               2647
_journal_paper_doi               10.1107/S0108270195008973
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C23 H26 N O3 1+, I 1-'
_chemical_formula_sum            'C23 H26 I N O3'
_chemical_formula_weight         491.35
_chemical_melting_point          .493E-305
_chemical_name_systematic
;  The Muscarinic Antagonist, 8,8-Dimethyl-3',3'-Diphenyl-spiro[8-
azoniabicyclo[3.2.1]octane-3,2'-[1,3]-dioxolane]-4'-one iodide (BVT44Me).
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.67(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.615(3)
_cell_length_b                   14.625(3)
_cell_length_c                   10.330(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    112(2)
_cell_measurement_theta_max      44.30
_cell_measurement_theta_min      38.71
_cell_volume                     2103.8(8)
_computing_cell_refinement       'Enraf-Nonius CAD-4 software'
_computing_data_collection
'Enraf-Nonius CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction        'DREADD (Blessing, 1987, 1989)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      112(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       '\w/2\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8933
_diffrn_reflns_reduction_process 'DREADD (Blessing, 1987, 1989)'
_diffrn_reflns_theta_max         75.02
_diffrn_reflns_theta_min         3.17
_diffrn_standards_decay_%        7.5
_diffrn_standards_interval_count 600
_diffrn_standards_interval_time  167
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    12.144
_exptl_absorpt_correction_T_max  0.571
_exptl_absorpt_correction_T_min  0.129
_exptl_absorpt_correction_type   'ABSORB (Blessing, 1987, 1989)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_description       prism
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.706
_refine_diff_density_min         -1.804
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.057
_refine_ls_goodness_of_fit_obs   1.067
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         4178
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_restrained_S_obs      1.067
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_obs          0.0322
_refine_ls_shift/esd_max         0.005
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0484P)^2^+1.4417P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0849
_refine_ls_wR_factor_obs         0.0811
_reflns_number_observed          3773
_reflns_number_total             4178
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            jz1064.cif
_cod_data_source_block           BVT44Me
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0484P)^2^+1.4417P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0484P)^2^+1.4417P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2103.8(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004266
_cod_database_fobs_code          2004266