(2<i>E</i>)-1-(2,4-Dichlorophenyl)-3-[4-(diethylamino)-2-hydroxyphenyl]prop-2-en-1-one
Jasinski, Jerry P.; Butcher, Ray J.; Mayekar, Anil N.; Narayana, B.; Yathirajan, H. S.; Acta Crystallographica Section E 63 (2007) o4231–o4232; doi:10.1107/S1600536807047666

data_2215722
_publ_section_title
(2<i>E</i>)-1-(2,4-Dichlorophenyl)-3-[4-(diethylamino)-2-hydroxyphenyl]prop-2-en-1-one
_journal_coeditor_code           AT2413
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4231
_journal_page_last               o4232
_journal_paper_doi               10.1107/S1600536807047666
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C19 H19 Cl2 N O2'
_chemical_formula_moiety         'C19 H19 Cl2 N O2'
_chemical_formula_sum            'C19 H19 Cl2 N O2'
_chemical_formula_weight         364.25
_chemical_name_systematic
(2E)-1-(2,4-Dichlorophenyl)-3-[4-(diethylamino)-2-hydroxyphenyl]prop-2-en-1-one
_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                 106.012(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6129(5)
_cell_length_b                   13.9570(7)
_cell_length_c                   12.6858(6)
_cell_measurement_reflns_used    3455
_cell_measurement_temperature    296
_cell_measurement_theta_max      32.4834
_cell_measurement_theta_min      4.5767
_cell_volume                     1806.17(16)
_computing_cell_refinement       '<i>CrysAlisPro</i> (Oxford Diffraction, 2007)'
_computing_data_collection       '<i>CrysAlisPro</i> (Oxford Diffraction, 2007)'
_computing_data_reduction        '<i>CrysAlisPro</i> (Oxford Diffraction, 2007)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Bruker, 2000)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 1997)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 1997)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 1997)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R CCD'
_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  0.0539
_diffrn_reflns_av_sigmaI/netI    0.1481
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19547
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.53
_diffrn_reflns_theta_min         4.58
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.370
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.826
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         6017
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.826
_refine_ls_R_factor_all          0.1835
_refine_ls_R_factor_gt           0.0456
_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^)+(0.0576P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1487
_reflns_number_gt                1867
_reflns_number_total             6017
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2413.cif
_cod_data_source_block           I
_cod_original_cell_volume        1806.17(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2215722
_cod_database_fobs_code          2215722