First X-ray Determination of an Oxaziridinium Salt: (1<i>S</i>,2<i>R</i>,3<i>R</i>,4<i>S</i>)-2,3-Dimethyl-4-phenyl-1,2,3,4-tetrahydro-1,2-epoxyisoquinolinium Tetrafluoroborate and (1<i>S</i>,2<i>R</i>,3<i>R</i>,4<i>S</i>)-3-Methyl-4-phenyl-1,2,3,4-tetrahydro-2,3-epoxyisoquinoline
Chiaroni, A.; Hanquet, G.; Lusinchi, M.; Riche, C.; Acta Crystallographica Section C 51 (1995) 2047–2050; doi:10.1107/S0108270195004604

data_2004057
_publ_section_title
;First X-ray Determination of an Oxaziridinium Salt:
 (1<i>S</i>,2<i>R</i>,3<i>R</i>,4<i>S</i>)-2,3-Dimethyl-4-phenyl-1,2,3,4-tetrahydro-1,2-epoxyisoquinolinium
 Tetrafluoroborate and
 (1<i>S</i>,2<i>R</i>,3<i>R</i>,4<i>S</i>)-3-Methyl-4-phenyl-1,2,3,4-tetrahydro-2,3-epoxyisoquinoline
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2047
_journal_page_last               2050
_journal_paper_doi               10.1107/S0108270195004604
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
;
chemical synthesis
;
_chemical_formula_moiety         'C16 H15 N O'
_chemical_formula_sum            'C16 H15 N O'
_chemical_formula_weight         237.30
_chemical_melting_point          362
_chemical_name_systematic
;
(1S,2R,3R,4S)-1,2-oxydo-3-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinoline
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           International_Tables_Vol_IV_table_2.2B
_cell_angle_alpha                90.00
_cell_angle_beta                 100.36(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.130(7)
_cell_length_b                   15.082(12)
_cell_length_c                   9.506(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      16.3
_cell_measurement_theta_min      6.9
_cell_volume                     1287.6(17)
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'NONIUS (Riche, 1989)'
_computing_molecular_graphics    'R3M (Riche, 1983), ORTEP (Johnson, 1965)'
_computing_publication_material  'ACTACIF (Riche, 1992)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nonius CAD4 diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_max         66.93
_diffrn_reflns_theta_min         2.93
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  166
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.56
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.22
_exptl_crystal_description       prism
_exptl_crystal_F_000             504.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.81
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           userblock
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1396
_refine_ls_R_factor_obs          0.045
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0034F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.060
_reflns_number_observed          1399
_reflns_number_total             2377
_reflns_observed_criterion       refl_observed_if_I_>_2.5_sigma(I)
_cod_data_source_file            pa1171.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(F) +
0.0034F^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) + 0.0034F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2004057