2,5-Dimethyl-3-[4-(trifluoromethoxy)anilino]cyclohex-2-enone
North, Henry; Wutoh, Kwame; Odoom, M'egya K.; Karla, Pradeep; Scott, Kenneth R.; Butcher, Ray J.; Acta Crystallographica Section E 67 (2011) o603–o604; doi:10.1107/S1600536811004338

data_2229450
_publ_section_title
;
 2,5-Dimethyl-3-[4-(trifluoromethoxy)anilino]cyclohex-2-enone
;
_journal_coeditor_code           LH5206
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o603
_journal_page_last               o604
_journal_paper_doi               10.1107/S1600536811004338
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C15 H16 F3 N O2'
_chemical_formula_moiety         'C15 H16 F3 N O2'
_chemical_formula_sum            'C15 H16 F3 N O2'
_chemical_formula_weight         299.29
_chemical_name_systematic
;
2,5-Dimethyl-3-[4-(trifluoromethoxy)anilino]cyclohex-2-enone
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 93.6941(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.10302(11)
_cell_length_b                   8.39246(16)
_cell_length_c                   28.2487(5)
_cell_measurement_reflns_used    4019
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      73.9937
_cell_measurement_theta_min      4.7020
_cell_volume                     1443.87(5)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0158
_diffrn_reflns_av_sigmaI/netI    0.0142
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            5270
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         74.16
_diffrn_reflns_theta_min         5.50
_exptl_absorpt_coefficient_mu    1.007
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.498
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2843
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0521
_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^)+(0.0709P)^2^+0.9652P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1382
_reflns_number_gt                2624
_reflns_number_total             2843
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5206.cif
_cod_data_source_block           I
_cod_original_cell_volume        1443.88(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2229450
_cod_database_fobs_code          2229450