Synthèses et structures de deux acides 5,6-dihydro-6-[aryl]-4-{2-[aryl]-éthényl}-2-oxo-2<i>H</i>-pyrane-3-carboxylique
Valla, Alain; Giraud, Michel; Ginderow, Daria; Acta Crystallographica Section C 50 (1994) 1314–1318; doi:10.1107/S0108270194001423

data_2009990
_publ_section_title
;Synth\`eses et structures de deux acides
 5,6-dihydro-6-[aryl]-4-{2-[aryl]-\'eth\'enyl}-2-oxo-2<i>H</i>-pyrane-3-carboxylique
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1314
_journal_page_last               1318
_journal_paper_doi               10.1107/S0108270194001423
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C22 H20 O6'
_chemical_formula_sum            'C22 H20 O6'
_chemical_formula_weight         380.40
_space_group_IT_number           14
_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           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 103.72(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   16.533(7)
_cell_length_b                   7.762(3)
_cell_length_c                   14.844(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      20
_cell_measurement_theta_min      11
_cell_volume                     1850.6(13)
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       "'flying stepscan' (Logiciel Philips)"
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'tube \`a rayons X'
_diffrn_radiation_type           'radiation: Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.154
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3769
_diffrn_reflns_theta_max         68.15
_diffrn_reflns_theta_min         2.75
_diffrn_standards_decay_%        <2.4
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.78
_exptl_absorpt_correction_type   'pas de correction d'absorption'
_exptl_crystal_colour            jaune-citron
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       prismatique
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.186
_refine_ls_extinction_method     'pas de correction d'extinction'
_refine_ls_goodness_of_fit_obs   2.765
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           compl\`ete
_refine_ls_number_constraints    0
_refine_ls_number_parameters     253
_refine_ls_number_reflns         1346
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.053
_refine_ls_shift/esd_max         0.091
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.052
_reflns_number_observed          1346
_reflns_number_total             3378
_reflns_observed_criterion
;F>5.09(\'echelle absolue)
0.060<Sin\q/\l<0.540 \%A^-1^
;
_cod_data_source_file            pa1097.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1' was changed to 'calc'. New
tag '_refine_ls_weighting_details' was created. The value of the new
tag was set to 'w=1'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1850.56
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2009990