<i>N</i>-(2,6-Diméthylphényl)-6-hydroxy-2,5,7,8-tétraméthyl-3,4-dihydro-2<i>H</i>-1-benzopyran-2-carboxamide
Rodier, N.; Babingui, J.-P.; Duflos, M.; LeBaut, G.; Acta Crystallographica Section C 50 (1994) 957–960; doi:10.1107/S0108270193012107

data_2009807
_publ_section_title
<i>N</i>-(2,6-Dim\'ethylph\'enyl)-6-hydroxy-2,5,7,8-t\'etram\'ethyl-3,4-dihydro-2<i>H</i>-1-benzopyran-2-carboxamide
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              957
_journal_page_last               960
_journal_paper_doi               10.1107/S0108270193012107
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C22 H27 N O3'
_chemical_formula_weight         353.47
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.19(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   21.502(6)
_cell_length_b                   8.590(2)
_cell_length_c                   21.188(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      11.59
_cell_measurement_theta_min      6.03
_cell_volume                     3913.4(16)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2722
_diffrn_reflns_theta_max         23
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blanche
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_description       '  approximativement parall\'el\'epip\'edique'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.19(4)
_refine_diff_density_min         -0.16(4)
_refine_ls_extinction_coef       'g = 2.9(6)x10^-7^'
_refine_ls_extinction_method     'Stout & Jensen (1968)'
_refine_ls_goodness_of_fit_obs   1.47
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     317
_refine_ls_number_reflns         1501
_refine_ls_R_factor_obs          0.051
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.050
_reflns_number_observed          1501
_reflns_number_total             2722
_reflns_observed_criterion       I>=1.5\s(I)
_cod_data_source_file            pa1073.cif
_cod_data_source_block           pa1073_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3913(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C22 H27 N1 O3'
_cod_database_code               2009807