6-[1-(4-Ethoxyphenyl)ethyl]-5-methoxy-1,3-benzodioxole
Ala, P.; Yang, D. S. C.; Acta Crystallographica Section C 51 (1995) 1917–1919; doi:10.1107/S0108270195003647

data_2003865
_publ_section_title
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 6-[1-(4-Ethoxyphenyl)ethyl]-5-methoxy-1,3-benzodioxole
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_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1917
_journal_page_last               1919
_journal_paper_doi               10.1107/S0108270195003647
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'National Cancer Institute, NSC 353648'
_chemical_formula_sum            'C18 H20 O4'
_chemical_formula_weight         300.35
_space_group_IT_number           15
_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                 99.60(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.662(5)
_cell_length_b                   7.671(1)
_cell_length_c                   18.443(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      32.7
_cell_measurement_theta_min      25.05
_cell_volume                     3161.2(8)
_diffrn_measurement_device       'Rigaku AFC6R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            2644
_diffrn_reflns_theta_max         60.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Transparent
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_description       Rectangular
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.13
_refine_ls_extinction_coef       0.14012E-5
_refine_ls_extinction_method     'MITHRIL (Gilmore, 1984)'
_refine_ls_goodness_of_fit_obs   1.41
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     200
_refine_ls_number_reflns         1416
_refine_ls_R_factor_obs          0.050
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=4F~o~^2^/\s^2^(F~o~^2^)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.061
_reflns_number_observed          1416
_reflns_number_total             2567
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            bk1028.cif
_cod_data_source_block           bk1028a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=4F~o~^2^/\s^2^(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=4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3161.2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2003865