4-[4-(Dimethylamino)phenyl]-1-(phenylsulfonyl)but-3-en-2-one
Wen Pei; Yongjiang Wang; Li Sun; Xiaobo Xiong; Acta Crystallographica Section E 61 (2005) o3883–o3884; doi:10.1107/S1600536805034422

data_2207357
_publ_section_title
;
 4-[4-(Dimethylamino)phenyl]-1-(phenylsulfonyl)but-3-en-2-one
;
_journal_coeditor_code           TK6266
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3883
_journal_page_last               o3884
_journal_paper_doi               10.1107/S1600536805034422
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C18 H19 N O3 S'
_chemical_formula_moiety         'C18 H19 N O3 S'
_chemical_formula_sum            'C18 H19 N O3 S'
_chemical_formula_weight         329.41
_chemical_melting_point          157
_chemical_name_systematic
;
4-[4-(Dimethylamino)phenyl]-1-phenylsulfonylbut-3-en-2-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'
_cell_angle_alpha                90
_cell_angle_beta                 105.272(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.224(2)
_cell_length_b                   19.712(6)
_cell_length_c                   12.177(5)
_cell_measurement_reflns_used    11803
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1672.8(10)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS  (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97   (Altomare et al., 1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15968
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.48
_refine_ls_extinction_coef       28E1(3)
_refine_ls_extinction_method     '(Larson, 1970)'
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     233
_refine_ls_number_reflns         3834
_refine_ls_R_factor_gt           0.051
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0001 Fo^2^ + 3\s(Fo^2^) + 0.5]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.104
_reflns_number_gt                2183
_reflns_number_total             3834
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            tk6266.cif
_cod_data_source_block           I
_cod_original_cell_volume        1672.7(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2207357
_cod_database_fobs_code          2207357