Benzyl 2-[<i>N</i>-benzyl-<i>N</i>-(<i>p</i>-toluenesulfonyl)amino]-2-phenylacetate and its α-amino acid
Urtiaga, M.K.; Arriortua, M.I.; Badía, D.; Domínguez, E.; González Cameno, A.M.; Solans, X.; Acta Crystallographica Section C 50 (1994) 1604–1608; doi:10.1107/S0108270194002829

data_2010106
_publ_section_title
;
 Benzyl
 2-[<i>N</i>-benzyl-<i>N</i>-(<i>p</i>-toluenesulfonyl)amino]-2-phenylacetate
 and its \a-amino acid
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1604
_journal_page_last               1608
_journal_paper_doi               10.1107/S0108270194002829
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C22 H21 N O4 S'
_chemical_formula_weight         395.48
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                76.74(2)
_cell_angle_beta                 82.18(2)
_cell_angle_gamma                72.84(3)
_cell_formula_units_Z            2
_cell_length_a                   13.801(3)
_cell_length_b                   12.307(3)
_cell_length_c                   6.417(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      16
_cell_measurement_theta_min      8
_cell_volume                     1010.9(5)
_diffrn_measurement_device       'Philips PW-1100'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4132
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        <1.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_description       Prismatic
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.4
_refine_diff_density_min         -0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.17
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     305
_refine_ls_number_reflns         2507
_refine_ls_R_factor_obs          0.051
_refine_ls_shift/esd_max         0.06
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^|F~o~| + 0.004|F~o~|^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.053
_reflns_number_observed          2507
_reflns_number_total             4132
_reflns_observed_criterion       I>=2.5\s(I)
_cod_data_source_file            ka1061.cif
_cod_data_source_block           ka1061_structure_2_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^|F~o~| +
0.004|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~| + 0.004|F~o~|^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1010.9(8)
_cod_database_code               2010106