2-[5-(Diethylaminosulfonyl)-2-methoxyphenylhydrazono]-3-oxo-<i>N</i>-phenylbutyramide
Fawcett, J.; Kemmitt, R. D. W.; Russell, D. R.; Serindag, O.; Guzel, B.; Serin, S.; Acta Crystallographica Section C 51 (1995) 139–141; doi:10.1107/S0108270194004981

data_2010369
_publ_section_title
2-[5-(Diethylaminosulfonyl)-2-methoxyphenylhydrazono]-3-oxo-<i>N</i>-phenylbutyramide
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              139
_journal_page_last               141
_journal_paper_doi               10.1107/S0108270194004981
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C21 H26 N4 O5 S1'
_chemical_formula_sum            'C21 H26 N4 O5 S'
_chemical_formula_weight         446.53
_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                117.10(10)
_cell_angle_beta                 88.79(2)
_cell_angle_gamma                97.880(10)
_cell_formula_units_Z            2
_cell_length_a                   12.30(2)
_cell_length_b                   9.020(11)
_cell_length_c                   11.482(4)
_cell_measurement_reflns_used    244
_cell_measurement_temperature    293
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7
_cell_volume                     1122(3)
_diffrn_measurement_device       'Stoe STADI-2'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.011
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3606
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <4
_diffrn_standards_interval_count 50
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.172
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.32
_exptl_crystal_description       'irregular plate'
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_number_parameters     284
_refine_ls_number_reflns         2769
_refine_ls_R_factor_obs          0.054
_refine_ls_shift/esd_max         0.078
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0008F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.058
_reflns_number_observed          2621
_reflns_number_total             3594
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ha1098.cif
_cod_data_source_block           ha1098_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0008F^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) +
0.0008F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C21 H26 N4 O5 S1'
_cod_database_code               2010369