2-{5-Chloro-2-[(4-methoxybenzyl)amino]phenyl}-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
Butcher, Ray J.; Jasinski, Jerry P.; Mayekar, Anil N.; Yathirajan, H. S.; Narayana, B.; Acta Crystallographica Section E 63 (2007) o3703–o3704; doi:10.1107/S160053680703749X

data_2214934
_publ_section_title
2-{5-Chloro-2-[(4-methoxybenzyl)amino]phenyl}-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
_journal_coeditor_code           AT2356
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3703
_journal_page_last               o3704
_journal_paper_doi               10.1107/S160053680703749X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C21 H19 Cl F3 N O2'
_chemical_formula_moiety         'C21 H19 Cl F3 N O2'
_chemical_formula_sum            'C21 H19 Cl F3 N O2'
_chemical_formula_weight         409.82
_chemical_name_systematic
;
2-{5-Chloro-2-[(4-methoxybenzyl)amino]phenyl}-4-cyclopropyl-
1,1,1-trifluorobut-3-yn-2-ol
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6400(19)
_cell_length_b                   9.7671(9)
_cell_length_c                   22.240(5)
_cell_measurement_reflns_used    4798
_cell_measurement_temperature    203
_cell_measurement_theta_max      32.5709
_cell_measurement_theta_min      4.5519
_cell_volume                     1876.8(6)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection       'CrysAlisPro (Oxford Diffraction, 2007)'
_computing_data_reduction        CrysAlisPro
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      203
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R'
_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  0.0504
_diffrn_reflns_av_sigmaI/netI    0.1664
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            18057
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.71
_diffrn_reflns_theta_min         4.81
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.222
_refine_ls_abs_structure_details 'Flack (1983), with 3628 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.758
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         6220
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.758
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0312P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0685
_reflns_number_gt                2640
_reflns_number_total             6220
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2356.cif
_cod_data_source_block           I
_cod_database_code               2214934
_cod_database_fobs_code          2214934