Flutolanil [<i>N</i>-(3-isopropoxyphenyl)-2-(trifluoromethyl)benzamide]
Kim, Hyunjee; Yang, Hojin; Kim, Jae Sang; Moon, Suk-Hee; Kim, Tae Ho; Acta Crystallographica Section E 66 (2010) o2471–; doi:10.1107/S1600536810034422

data_2227814
_publ_section_title
;
 Flutolanil
 [<i>N</i>-(3-isopropoxyphenyl)-2-(trifluoromethyl)benzamide]
;
_journal_coeditor_code           LX2169
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2471
_journal_paper_doi               10.1107/S1600536810034422
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C17 H16 F3 N O2'
_chemical_formula_moiety         'C17 H16 F3 N O2'
_chemical_formula_sum            'C17 H16 F3 N O2'
_chemical_formula_weight         323.31
_chemical_name_common            Flutolanil
_chemical_name_systematic
;
<i>N</i>-(3-isopropoxyphenyl)-2-(trifluoromethyl)benzamide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                71.125(2)
_cell_angle_beta                 87.493(2)
_cell_angle_gamma                79.495(2)
_cell_formula_units_Z            4
_cell_length_a                   9.3264(3)
_cell_length_b                   11.9326(3)
_cell_length_c                   15.2208(3)
_cell_measurement_reflns_used    5677
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.22
_cell_volume                     1575.73(7)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1998)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'graphite multilayer'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14333
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.41
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  0.9778
_exptl_absorpt_correction_T_min  0.9680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         6778
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0423
_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^)+(0.0500P)^2^+0.2420P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1107
_reflns_number_gt                5306
_reflns_number_total             6778
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lx2169.cif
_cod_data_source_block           I
_cod_database_code               2227814
_cod_database_fobs_code          2227814