2-(2-Ethoxycarbonyl-1,4-benzodioxan-7-yl)-4<i>H</i>-1-benzopyran-4-one
Özbey, Süheyla; Kendi, Engin; Göker, Hakan; Ertan, Rahmiye; Acta Crystallographica Section C 53 (1997) 1981–1983; doi:10.1107/S0108270197009864

data_2006862
_publ_section_title
;
 2-(2-Ethoxycarbonyl-1,4-benzodioxan-7-yl)-4<i>H</i>-1-benzopyran-4-one
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1981
_journal_page_last               1983
_journal_paper_doi               10.1107/S0108270197009864
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C20 H16 O6'
_chemical_formula_sum            'C20 H16 O6'
_chemical_formula_weight         352.343
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 91.407(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.0244(10)
_cell_length_b                   7.5621(10)
_cell_length_c                   19.9172(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      18
_cell_measurement_theta_min      11
_cell_volume                     1659.9(3)
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1993)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'MolEN version of ORTEPII (Johnson, 1976)'
_computing_publication_material  'MolEN, PARST95 (Nardelli, 1995)'
_computing_structure_refinement  'LSFM MolEN'
_computing_structure_solution    'SIR MolEN'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            3837
_diffrn_reflns_theta_max         26.3
_diffrn_standards_decay_%        1.4
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_type   'empirical via \y scan (MolEN; Fair,1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.4099
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.80
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2145
_refine_ls_R_factor_obs          .053
_refine_ls_shift/esd_max         0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
; w = 1.0 if F > threshold,
  w = [threshold/F]^2^ if F >= threshold,
  w = 0  if F^2^ < \s(F^2^);
 threshold = 116.69
;
_refine_ls_wR_factor_obs         .050
_reflns_number_observed          2145
_reflns_number_total             3373
_reflns_observed_criterion       I>1\s(I)
_cod_data_source_file            na1299.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006862