Structure of 2-(2-hydroxyethyl)-1-<i>p</i>-tolyl-4,5,6,7-tetrahydro-3(1<i>H</i>)-isoindolone
Kapor, A.; Stájer, G.; Bernáth, G.; Acta Crystallographica Section C 49 (1993) 1967–1969; doi:10.1107/S0108270193004238

data_2001232
_publ_section_title
;Structure of
 2-(2-hydroxyethyl)-1-<i>p</i>-tolyl-4,5,6,7-tetrahydro-3(1<i>H</i>)-isoindolone
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1967
_journal_page_last               1969
_journal_paper_doi               10.1107/S0108270193004238
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C17 H21 N O2'
_chemical_formula_weight         271.65
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           SHELX76
_cell_angle_alpha                90
_cell_angle_beta                 98.890(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1460(10)
_cell_length_b                   8.9170(10)
_cell_length_c                   12.8290(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      45.27
_cell_measurement_theta_min      11.45
_cell_volume                     1485.8(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3222
_diffrn_reflns_theta_max         74
_diffrn_standards_decay_%        0.05
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.59
_exptl_absorpt_correction_T_max  0.9984
_exptl_absorpt_correction_T_min  0.9564
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_meas      1.240
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.19
_refine_ls_goodness_of_fit_obs   2.240
_refine_ls_number_parameters     243
_refine_ls_number_reflns         '2595 [F>3\s(F)]'
_refine_ls_R_factor_obs          0.044
_refine_ls_shift/esd_max         '0.125 H81 (z/c)'
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 5.3187/|\s^2^(F)+0.000096F^2^|'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.046
_reflns_number_observed          2480
_reflns_number_total             3011
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            ka1024.cif
_cod_data_source_block           ka1024_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '5.3187/|\s^2^(F)+0.000096F^2^|'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
5.3187/|\s^2^(F)+0.000096F^2^|'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C17 H21 N1 O2'
_cod_database_code               2001232