(2<i>E</i>,4<i>E</i>,6<i>E</i>)-7-(6-Méthyl-2<i>H</i>-1-benzopyran-3-yl)hepta-2,4,6-triénoate d'éthyle
Leger, Jean Michel; Carpy, Alain; Belachmi, Larbi; Leblois, Daniéle; Le Baut, Guillaume; Acta Crystallographica Section C 50 (1994) 419–421; doi:10.1107/S0108270193010364

data_2009555
_publ_section_title
;(2<i>E</i>,4<i>E</i>,6<i>E</i>)-7-(6-M\'ethyl-2<i>H</i>-1-benzopyran-3-yl)hepta-2,4,6-tri\'enoate
 d'\'ethyle
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              419
_journal_page_last               421
_journal_paper_doi               10.1107/S0108270193010364
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C19 H20 O3'
_chemical_formula_sum            'C19 H20 O3'
_chemical_formula_weight         296.37
_chemical_name_systematic
;Ethyl (2E,4E,6E)-7-(6-methyl-2H-1-benzopyran-3-yl)hepta-2,4,6-trienoate
nom
 chimique
(2E,4E,6E)-7-(6-m\'ethyl-2H-1-benzopyran-3-yl)hepta-2,4,6-tri\'enoate
 d'\'ethyle
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                101.66(4)
_cell_angle_beta                 99.69(4)
_cell_angle_gamma                125.71(4)
_cell_formula_units_Z            2
_cell_length_a                   11.224(4)
_cell_length_b                   8.880(3)
_cell_length_c                   11.046(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      31
_cell_measurement_theta_min      25
_cell_volume                     816.8(8)
_computing_cell_refinement       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_structure_solution
'MULTAN80 (Main, Fiske, Hull, Lessinger, Germain, Declercq & Woolfson, 1980)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2612
_diffrn_reflns_theta_max         65
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        0.65
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.610
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.21
_exptl_crystal_description       prism
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         .200
_refine_diff_density_min         -.198
_refine_ls_goodness_of_fit_obs   .362
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           diagonal
_refine_ls_number_constraints    0
_refine_ls_number_parameters     199
_refine_ls_number_reflns         1645
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .053
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .080
_reflns_number_observed          1645
_reflns_number_total             2612
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            pa1072.cif
_cod_data_source_block           TOZ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Bij' was replaced with
'Bani' value 22 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc 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        816.7(9)
_cod_database_code               2009555