2-[(3,4-Dimethoxybenzyl)(<i>p</i>-toluenesulfonyl)amino]-2-phenylethanol
Arriortua, M.I.; Urtiaga, M.K.; Badia, D.; Dominguez, E.; Gonzalez Cameno, A.M.; Solans, X.; Acta Crystallographica Section C 51 (1995) 109–112; doi:10.1107/S0108270194003719

data_2010375
_publ_section_title
;
 2-[(3,4-Dimethoxybenzyl)(<i>p</i>-toluenesulfonyl)amino]-2-phenylethanol
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              109
_journal_page_last               112
_journal_paper_doi               10.1107/S0108270194003719
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C24 H27 N O5 S'
_chemical_formula_weight         441.55
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                96.34(2)
_cell_angle_beta                 105.91(3)
_cell_angle_gamma                105.02(2)
_cell_formula_units_Z            2
_cell_length_a                   8.669(2)
_cell_length_b                   10.553(2)
_cell_length_c                   13.535(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      22
_cell_measurement_theta_min      12
_cell_volume                     1128.0(5)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6562
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_description       Prismatic
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.3
_refine_diff_density_min         -0.3
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4864
_refine_ls_R_factor_obs          0.056
_refine_ls_shift/esd_max         0.1
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=(\s^2^|F~o~|+0.005|F~o~|^2^)^-1^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.066
_reflns_number_observed          4864
_reflns_number_total             6562
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            hu1057.cif
_cod_data_source_block           hu1057a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'w=(\s^2^|F~o~|+0.005|F~o~|^2^)^-1^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w=(\s^2^|F~o~|+0.005|F~o~|^2^)^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1128.0(7)
_cod_database_code               2010375