9-[3-(Dimethylamino)propyl]-2-trifluoromethyl-9<i>H</i>-thioxanthen-9-ol
Jasinski, Jerry P.; Golen, James A.; Siddegowda, M. S.; Yathirajan, H. S.; Swamy, M. T.; Acta Crystallographica Section E 67 (2011) o1883–; doi:10.1107/S1600536811025311

data_2231324
_publ_section_title
;
 9-[3-(Dimethylamino)propyl]-2-trifluoromethyl-9<i>H</i>-thioxanthen-9-ol
;
_journal_coeditor_code           TK2761
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1883
_journal_paper_doi               10.1107/S1600536811025311
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C19 H20 F3 N O S'
_chemical_formula_moiety         'C19 H20 F3 N O S'
_chemical_formula_sum            'C19 H20 F3 N O S'
_chemical_formula_weight         367.42
_chemical_name_systematic
;
9-[3-(Dimethylamino)propyl]-2-trifluoromethyl-9<i>H</i>-thioxanthen-9-ol
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 101.053(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6183(3)
_cell_length_b                   13.9605(4)
_cell_length_c                   17.4172(7)
_cell_measurement_reflns_used    9234
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      32.30
_cell_measurement_theta_min      3.25
_cell_volume                     1818.05(12)
_computing_cell_refinement
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)'
_computing_data_collection
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)'
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford Diffraction, 2010)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 16.1500
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17330
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         3.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_T_max  0.9388
_exptl_absorpt_correction_T_min  0.9291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.293
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         4697
_refine_ls_number_restraints     238
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0506P)^2^+0.6042P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1159
_reflns_number_gt                3901
_reflns_number_total             4697
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            tk2761.cif
_cod_data_source_block           I
_cod_original_cell_volume        1818.05(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2231324
_cod_database_fobs_code          2231324