(1<i>R</i>*,3<i>S</i>*,4<i>R</i>*)-4-<i>tert</i>-Butyldiphenylsilyloxy-6,7-dimethoxy-1-methyl-3-phenyl-1,2,3,4-tetrahydroisoquinoline
Urtiaga, M. K.; Arriortua, M. I.; Tellitu, I.; Badía, D.; Domínguez, E.; Ochando, L.; Amigó, J. M.; Debaerdemaeker, T.; Acta Crystallographica Section C 51 (1995) 1232–1234; doi:10.1107/S0108270194012825

data_2003585
_publ_section_title
(1<i>R</i>*,3<i>S</i>*,4<i>R</i>*)-4-<i>tert</i>-Butyldiphenylsilyloxy-6,7-dimethoxy-1-methyl-3-phenyl-1,2,3,4-tetrahydroisoquinoline
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1232
_journal_page_last               1234
_journal_paper_doi               10.1107/S0108270194012825
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C34 H39 N1 O3 Si1'
_chemical_formula_sum            'C34 H39 N O3 Si'
_chemical_formula_weight         537.773
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 98.97(6)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   13.747(9)
_cell_length_b                   21.08(4)
_cell_length_c                   10.30(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1
_cell_volume                     2948(7)
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3904
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <1.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.21
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.115
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_number_parameters     509
_refine_ls_number_reflns         3125
_refine_ls_R_factor_obs          0.071
_refine_ls_shift/esd_max         0.15
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.014141F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.094
_reflns_number_observed          3125
_reflns_number_total             3759
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            na1106.cif
_cod_data_source_block           na1106a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.014141F^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) +
0.014141F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2949(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C34 H39 N1 O3 Si1'
_cod_database_code               2003585