Crystal structures of <i>N</i>-<i>tert</i>-butyl-3-(4-fluorophenyl)-5-oxo-4-[2-(trifluoromethoxy)phenyl]-2,5-dihydrofuran-2-carboxamide and 4-(2<i>H</i>-1,3-benzodioxol-5-yl)-<i>N</i>-cyclohexyl-5-oxo-3-[4-(trifluoromethyl)phenyl]-2,5-dihydrofuran-2-carboxamide
Roberts, Sue A.; Martinez-Ariza, Guillermo; Hulme, Christopher; Acta Crystallographica Section E 71 (2015) 199–202; doi:10.1107/S2056989015000936

data_2240414
_publ_section_title
;
 Crystal structures of
 <i>N</i>-<i>tert</i>-butyl-3-(4-fluorophenyl)-5-oxo-4-[2-(trifluoromethoxy)phenyl]-2,5-dihydrofuran-2-carboxamide
 and
 4-(2<i>H</i>-1,3-benzodioxol-5-yl)-<i>N</i>-cyclohexyl-5-oxo-3-[4-(trifluoromethyl)phenyl]-2,5-dihydrofuran-2-carboxamide
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              199
_journal_page_last               202
_journal_paper_doi               10.1107/S2056989015000936
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C25 H22 F3 N O5'
_chemical_formula_moiety         'C25 H22 F3 N O5'
_chemical_formula_sum            'C25 H22 F3 N O5'
_chemical_formula_weight         473.43
_chemical_name_systematic
4-(2<i>H</i>-1,3-Benzodioxol-5-yl)-<i>N</i>-cyclohexyl-5-oxo-3-[4-(trifluoromethyl)phenyl]-2,5-dihydrofuran-2-carboxamide
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_method
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.2990(7)
_cell_length_b                   9.5345(3)
_cell_length_c                   24.2188(7)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.63
_cell_measurement_theta_min      2.53
_cell_volume                     4456.4(2)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
OLEX.SOLVE (Bourhis <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            36729
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_min         1.682
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_description       prism
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.358
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         3939
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0329P)^2^+2.7716P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0858
_reflns_number_gt                3383
_reflns_number_total             3939
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5745sup1.cif
_cod_data_source_block           II
_cod_database_code               2240414
_cod_database_fobs_code          2240414
_shelx_estimated_absorpt_t_min   0.961
_shelx_estimated_absorpt_t_max   0.977