Ethyl 6,7-Bis(trifluoromethyl)isocoumarin-3-carboxylate: Formed by a Novel Diels–Alder Cycloaddition Involving Two Different α,β-Unsaturated Esters
Abubakar, A. B.; Pritchard, R. G.; Suliman, N. N. E.; Tipping, A. E.; Acta Crystallographica Section C 51 (1995) 2100–2102; doi:10.1107/S0108270195004781

data_2004023
_publ_section_title
;
 Ethyl 6,7-Bis(trifluoromethyl)isocoumarin-3-carboxylate: Formed by a
 Novel Diels--Alder Cycloaddition Involving Two Different
 \a,\b-Unsaturated Esters
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2100
_journal_page_last               2102
_journal_paper_doi               10.1107/S0108270195004781
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'synthesized at UMIST'
_chemical_formula_moiety         'C14 H8 F6 O4'
_chemical_formula_structural     'C14 H8 F6 O4'
_chemical_formula_sum            'C14 H8 F6 O4'
_chemical_formula_weight         354.21
_chemical_melting_point          466.0(10)
_chemical_name_systematic
;
Ethyl-6,7-bis(trifluoromethyl)isocumarin-3-carboxylate
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 115.30(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.511(5)
_cell_length_b                   6.666(3)
_cell_length_c                   17.351(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      21.96
_cell_measurement_theta_min      12.60
_cell_volume                     2876.8(16)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'TEXSAN: PROCESS (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'TEXSAN: FINISH'
_computing_structure_refinement  'TEXSAN: LS'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .032
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -030
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4626
_diffrn_reflns_theta_max         23.0
_diffrn_reflns_theta_min         1.0
_diffrn_standards_decay_%        'no significant trend'
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .1602
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_description       needle
_exptl_crystal_F_000             1424.0
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .15
_refine_diff_density_max         .35
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.93
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         521
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .068
_refine_ls_shift/esd_max         .09
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         .042
_reflns_number_observed          521
_reflns_number_total             2002
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            li1134.cif
_cod_data_source_block           U169zzz
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '465-467K' was changed to '466.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2876(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2004023