Structures of the 1:1 and 2:1 adducts of (+)-(<i>S</i>)-[2.2]paracyclophane-4-carboxylic acid and (–)-ephedrine
Jones, P. G.; Döring, D.; Laue, T.; Hopf, H.; Acta Crystallographica Section C 49 (1993) 1192–1195; doi:10.1107/S0108270192013568

data_2001635
_publ_section_title
;
 Structures of the 1:1 and 2:1 adducts of
 (+)-(<i>S</i>)-[2.2]paracyclophane-4-carboxylic acid and
 (--)-ephedrine
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1192
_journal_page_last               1195
_journal_paper_doi               10.1107/S0108270192013568
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C17 H15 O2,C10 H16 N O'
_chemical_formula_sum            'C27 H31 N O3'
_chemical_formula_weight         417.5
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           SHELXTL-Plus
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.736(2)
_cell_length_b                   10.941(2)
_cell_length_c                   26.445(5)
_cell_measurement_reflns_used    49
_cell_measurement_temperature    178
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     2238.3(8)
_diffrn_measurement_device       'Siemens R3'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            2956
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        +-1.5
_diffrn_standards_interval_count 147
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.08
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.85
_exptl_crystal_size_mid          0.85
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.19
_refine_ls_goodness_of_fit_obs   1.5
_refine_ls_hydrogen_treatment    'H atoms: O-H free, others riding'
_refine_ls_number_parameters     290
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.006
_refine_ls_structure_factor_coef 'F (full matrix)'
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0003F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.043
_reflns_number_observed          2497
_reflns_number_total             2931
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            ha1020.cif
_cod_data_source_block           ha1020_structure_1_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0003F^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)+0.0003F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2238.4(8)
_cod_database_code               2001635