Non-steroidal anti-inflammatory drugs. II. Structure of (<i>E</i>)-2,6-di-<i>tert</i>-butyl-4-[2-(4-fluorophenyl)ethenyl]phenol
Ravikumar, K.; Acta Crystallographica Section C 49 (1993) 1180–1182; doi:10.1107/S0108270192013076

data_2001629
_publ_section_title
;
 Non-steroidal anti-inflammatory drugs. II. Structure of
 (<i>E</i>)-2,6-di-<i>tert</i>-butyl-4-[2-(4-fluorophenyl)ethenyl]phenol
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1180
_journal_page_last               1182
_journal_paper_doi               10.1107/S0108270192013076
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C22 H27 F O'
_chemical_formula_weight         326.4
_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           'SHELXTL-Plus (Sheldrick, 1990)'
_cell_angle_alpha                90.
_cell_angle_beta                 90.49(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   11.9410(10)
_cell_length_b                   18.423(2)
_cell_length_c                   8.7910(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      25
_cell_measurement_theta_min      15
_cell_volume                     1933.9(3)
_computing_cell_refinement       'Siemens R3m/V software'
_computing_data_collection       'Siemens R3m/V software'
_computing_molecular_graphics    'SHELXTL-Plus. Computer: VAX 3100 workstation'
_computing_structure_refinement
;
SHELXTL-Plus. Program(s) used for geometrical calculations including
 crystal packing: PARST (Nardelli, 1983)
;
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1990)'
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71063
_diffrn_reflns_av_R_equivalents  0.063
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2845
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Pale orange'
_exptl_crystal_density_diffrn    1.12
_exptl_crystal_density_meas      1.09
_exptl_crystal_density_method    'flotation in aqueous KI solution'
_exptl_crystal_description       Cube
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.02
_refine_ls_hydrogen_treatment
;H atoms placed in calculated positions and allowed to ride
on the parent C atoms
;
_refine_ls_number_parameters     217
_refine_ls_number_reflns         1331
_refine_ls_R_factor_obs          0.047
_refine_ls_shift/esd_max         0.05
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=[\s^2^(F)+0.00076F^2^]^-1^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.049
_reflns_number_observed          1331
_reflns_number_total             2543
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            ha1029.cif
_cod_data_source_block           ha1029_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=[\s^2^(F)+0.00076F^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)+0.00076F^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1933.8(3)
_cod_original_formula_sum        'C22 H27 F1 O1'
_cod_database_code               2001629