3-Difluoromethyl-5-[4-(trifluoromethyl)phenyl]isoxazole
Zhao, Hui; IUCrData 3 (2018) x180445–; doi:10.1107/S2414314618004455

data_1549340
_publ_section_title
;
 3-Difluoromethyl-5-[4-(trifluoromethyl)phenyl]isoxazole
;
_journal_coeditor_code           SJ4168
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x180445
_journal_paper_doi               10.1107/S2414314618004455
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C11 H6 F5 N O'
_chemical_formula_moiety         'C11 H6 F5 N O'
_chemical_formula_sum            'C11 H6 F5 N O'
_chemical_formula_weight         263.17
_chemical_name_systematic
;
3-Difluoromethyl-5-[4-(trifluoromethyl)phenyl]isoxazole
;
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1081(13)
_cell_length_b                   11.1491(13)
_cell_length_c                   7.1798(11)
_cell_measurement_reflns_used    1887
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.4390
_cell_measurement_theta_min      3.7270
_cell_volume                     1049.3(2)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i> 2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i> 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.0353
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Rigaku Oxford Diffraction SuperNova, Dual, Cu at zero, Atlas
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0172
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5659
_diffrn_reflns_theta_full        25.48
_diffrn_reflns_theta_max         25.48
_diffrn_reflns_theta_min         3.61
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_T_max  0.9672
_exptl_absorpt_correction_T_min  0.9609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.492
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1066
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0786
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1997P)^2^+0.0686P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2621
_refine_ls_wR_factor_ref         0.2924
_reflns_number_gt                707
_reflns_number_total             1066
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sj4168sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      Pbcm
_cod_database_code               1549340
_cod_database_fobs_code 1549340