Absolute Configuration of <small>D</small>-Brompheniramine Maleate
Parvez, M.; Rusiewicz, M.; Acta Crystallographica Section C 52 (1996) 901–904; doi:10.1107/S0108270195015125

data_2004731
_publ_section_title
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 Absolute Configuration of <small>D</small>-Brompheniramine Maleate
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_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              901
_journal_page_last               904
_journal_paper_doi               10.1107/S0108270195015125
_journal_volume                  52
_journal_year                    1996
_chemical_formula_analytical     'C20 H23 Br N2 O4 '
_chemical_formula_iupac          'C16 H20 Br N2 1+,C4 H3 O4 1-'
_chemical_formula_moiety         'C16 H20 Br N2,C4 H3 O4 '
_chemical_formula_structural     'C16 H20 Br N2,C4 H3 O4 '
_chemical_formula_sum            'C20 H23 Br N2 O4'
_chemical_formula_weight         435.32
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                97.22(2)
_cell_angle_beta                 95.70(2)
_cell_angle_gamma                104.65(3)
_cell_formula_units_Z            2
_cell_length_a                   9.796(4)
_cell_length_b                   17.725(7)
_cell_length_c                   6.042(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    200
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      10.0
_cell_volume                     997.5(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1994)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'PATTY in DIRDIF92 (Beurskens et al., 1992)'
_diffrn_ambient_temperature      200
_diffrn_measurement_device       'Rigaku AFC-6S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4872
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        1.53
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.094
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_absorpt_process_details   'psi-scan (3 reflections)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_description       prism
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.262
_refine_ls_hydrogen_treatment
'H atoms riding with C---H, N---H and O---H 0.95\%A'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         1649
_refine_ls_R_factor_obs          0.035
_refine_ls_shift/esd_max         0.1330
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + 0.033(F~o~^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.039
_reflns_number_observed          1649
_reflns_number_total             4604
_reflns_observed_criterion       '[I>3\s(I)]'
_cod_data_source_file            fg1126.cif
_cod_data_source_block           fg1126
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) +
0.033(F~o~^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~o~) + 0.033(F~o~^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_formula_sum        'C20 H23 Br N2 O4 '
_cod_database_code               2004731