5,5,5-Trifluoro-<i>N</i>-(4-fluorophenyl)-4-hydroxypentanamide
Wan, Wen; Ma, Guo-Bin; Yuan, Zong-Qian; Li, Ming-Xing; Hao, Jian; Acta Crystallographica Section E 63 (2007) o1685–o1686; doi:10.1107/S1600536807010422

data_2212924
_publ_section_title
;
 5,5,5-Trifluoro-<i>N</i>-(4-fluorophenyl)-4-hydroxypentanamide
;
_journal_coeditor_code           HK2195
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1685
_journal_page_last               o1686
_journal_paper_doi               10.1107/S1600536807010422
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C11 H11 F4 N O2'
_chemical_formula_moiety         'C11 H11 F4 N O2'
_chemical_formula_sum            'C11 H11 F4 N O2'
_chemical_formula_weight         265.21
_chemical_name_systematic
;
5,5,5-Trifluoro-N-(4-fluorophenyl)-4-hydroxypentanamide
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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            8
_cell_length_a                   12.162(2)
_cell_length_b                   23.153(4)
_cell_length_c                   8.5893(14)
_cell_measurement_reflns_used    3340
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.81
_cell_measurement_theta_min      3.03
_cell_volume                     2418.6(7)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11531
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_T_max  0.9725
_exptl_absorpt_correction_T_min  0.9591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.162
_refine_diff_density_min         -0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2142
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0464
_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^)+(0.0713P)^2^+0.6158P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1381
_reflns_number_gt                1557
_reflns_number_total             2142
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2195.cif
_cod_data_source_block           3
_cod_database_code               2212924
_cod_database_fobs_code          2212924